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2-isocyanato-1,3,5-triisopropylbenzene - Compound Summary (CID 642023)

Depositor-Supplied Synonyms: (Total: 3)
Sort:
2-isocyanato-1,3,5-triisopropylbenzene
benzene, 2-isocyanato-1,3,5-tris(1-methylethyl)-
InChI=1/C16H23NO/c1-10(2)13-7-14(11(3)4)16(17-9-18)15(8-13)12(5)6/h7-8,10-12H,1-6H


Properties Computed from Structure:
Molecular Weight245.35992 [g/mol]
Molecular FormulaC16H23NO
XLogP3-AA6.1
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count4
Exact Mass245.177964
MonoIsotopic Mass245.177964
Topological Polar Surface Area29.4
Heavy Atom Count18
Formal Charge0
Complexity284
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2-isocyanato-1,3,5-tri(propan-2-yl)benzene
Canonical SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)N=C=O)C(C)C
InChI: InChI=1S/C16H23NO/c1-10(2)13-7-14(11(3)4)16(17-9-18)15(8-13)12(5)6/h7-8,
10-12H,1-6H3
InChIKey: BOAYBOINRWNWJC-UHFFFAOYSA-N


Compound Information:
CID 642023   
Create Date: 2006-01-25


Similar Compounds: 96 Links
Similar Conformers: 1045 Links    View Conformers


Substance Information:
Substances: 3 Links

Category: [for same structure substances]
Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID 24634027 - External ID: 642023

Physical Properties: 1 Link
   NMRShiftDB ( 1 )
SID 594994 - External ID: 20026025

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43763942 - External ID: 557252
     

2D

3D
Compound ID642023
Molecular Weight245.35992 [g/mol]
Molecular FormulaC16H23NO
XLogP3-AA6.1
H-Bond Donor0
H-Bond Acceptor2


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