(2,2-diisocyanato-1-phenylcyclohexyl)benzene

C20H18N2O2 — CID 139830038

IUPAC(2,2-diisocyanato-1-phenylcyclohexyl)benzene
SMILESO=C=NC1(N=C=O)CCCCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O2/c23-15-21-20(22-16-24)14-8-7-13-19(20,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-14H2
InChIKeyVOUXROJHGZTZCF-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.91
Rot. Bonds4

About (2,2-diisocyanato-1-phenylcyclohexyl)benzene

(2,2-diisocyanato-1-phenylcyclohexyl)benzene (PubChem CID 139830038) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (2,2-diisocyanato-1-phenylcyclohexyl)benzene.

Molecular Properties

Compound Name(2,2-diisocyanato-1-phenylcyclohexyl)benzene
PubChem CID139830038
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name(2,2-diisocyanato-1-phenylcyclohexyl)benzene
SMILESO=C=NC1(N=C=O)CCCCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O2/c23-15-21-20(22-16-24)14-8-7-13-19(20,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-14H2
InChIKeyVOUXROJHGZTZCF-UHFFFAOYSA-N
XLogP3.91
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-isocyanato-4-phenylpiperidine
CID 20683927
(1-isocyanatocyclopentyl)methylbenzene
CID 105453635
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
isocyanic acid;(1-methylcyclohexyl)benzene
CID 88703439
2,5-diisocyanato-5-phenylcyclohexa-1,3-diene
CID 22163030
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1,1-diphenylcyclotetradecane
CID 175822005
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
4-(1-isocyanatocyclopentyl)-2-phenyl-1-propan-2-ylbenzene
CID 117490845
1,8-diphenyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9,9,10,10-tetracarbonitrile
CID 15197828
3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
CID 117360091

Frequently Asked Questions

What is the IUPAC name of (2,2-diisocyanato-1-phenylcyclohexyl)benzene?
The IUPAC name of (2,2-diisocyanato-1-phenylcyclohexyl)benzene (CID 139830038) is (2,2-diisocyanato-1-phenylcyclohexyl)benzene.
What is the SMILES notation for (2,2-diisocyanato-1-phenylcyclohexyl)benzene?
The canonical SMILES for (2,2-diisocyanato-1-phenylcyclohexyl)benzene is O=C=NC1(N=C=O)CCCCC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (2,2-diisocyanato-1-phenylcyclohexyl)benzene?
The InChIKey is VOUXROJHGZTZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-15-21-20(22-16-24)14-8-7-13-19(20,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-14H2.
What are the key properties of (2,2-diisocyanato-1-phenylcyclohexyl)benzene?
(2,2-diisocyanato-1-phenylcyclohexyl)benzene has a molecular weight of 318.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-diisocyanato-1-phenylcyclohexyl)benzene is sourced from PubChem (CID 139830038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).