1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene

C22H16N2O2 — CID 154230198

IUPAC1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene
SMILESO=C=NCc1ccc(-c2ccccc2)c(-c2ccccc2)c1CN=C=O
InChIInChI=1S/C22H16N2O2/c25-15-23-13-19-11-12-20(17-7-3-1-4-8-17)22(21(19)14-24-16-26)18-9-5-2-6-10-18/h1-12H,13-14H2
InChIKeyFOCZVLSNCVIXDH-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.69
Rot. Bonds6

About 1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene

1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene (PubChem CID 154230198) has the molecular formula C22H16N2O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene.

Molecular Properties

Compound Name1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene
PubChem CID154230198
Molecular FormulaC22H16N2O2
Molecular Weight340.38 g/mol
Exact Mass340.12
IUPAC Name1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene
SMILESO=C=NCc1ccc(-c2ccccc2)c(-c2ccccc2)c1CN=C=O
InChIInChI=1S/C22H16N2O2/c25-15-23-13-19-11-12-20(17-7-3-1-4-8-17)22(21(19)14-24-16-26)18-9-5-2-6-10-18/h1-12H,13-14H2
InChIKeyFOCZVLSNCVIXDH-UHFFFAOYSA-N
XLogP4.69
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.69
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

1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
2-isocyanato-1-methyl-3,4-diphenylbenzene
CID 177311009
1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
CID 23503935
2-(isocyanatomethyl)phenol
CID 89330095
1-isocyanato-2,3-diphenylbenzene
CID 154092434
1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene
CID 140845883
1,2-diethyl-4-(4-phenoxyphenyl)-3-phenylbenzene
CID 173252545
1-(bromomethyl)-2,3,4-triphenylbenzene;phosphane
CID 87586907
2-[2,3-bis(4-methylphenyl)-4-phenylphenyl]acetonitrile
CID 140515655
4-(3-ethyl-2-methyl-6-phenylphenyl)phenol
CID 139603227
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
1,2-bis(isocyanatomethyl)benzene;butan-1-ol
CID 162082726

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene?
The IUPAC name of 1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene (CID 154230198) is 1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene.
What is the SMILES notation for 1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene?
The canonical SMILES for 1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene is O=C=NCc1ccc(-c2ccccc2)c(-c2ccccc2)c1CN=C=O.
What is the InChIKey of 1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene?
The InChIKey is FOCZVLSNCVIXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2/c25-15-23-13-19-11-12-20(17-7-3-1-4-8-17)22(21(19)14-24-16-26)18-9-5-2-6-10-18/h1-12H,13-14H2.
What are the key properties of 1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene?
1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene has a molecular weight of 340.38 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(isocyanatomethyl)-3,4-diphenylbenzene is sourced from PubChem (CID 154230198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).