4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile

C34H22N4 — CID 166638263

IUPAC4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(N=C(c2ccccc2)c2ccccc2)c(N=C(c2ccccc2)c2ccccc2)cc1C#N
InChIInChI=1S/C34H22N4/c35-23-29-21-31(37-33(25-13-5-1-6-14-25)26-15-7-2-8-16-26)32(22-30(29)24-36)38-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-22H
InChIKeyXBUJJLIIKFUJJX-UHFFFAOYSA-N
MW486.58 g/mol
LogP7.77
Rot. Bonds6

About 4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile

4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile (PubChem CID 166638263) has the molecular formula C34H22N4 and a molecular weight of 486.58 g/mol. Its IUPAC name is 4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile
PubChem CID166638263
Molecular FormulaC34H22N4
Molecular Weight486.58 g/mol
Exact Mass486.18
IUPAC Name4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(N=C(c2ccccc2)c2ccccc2)c(N=C(c2ccccc2)c2ccccc2)cc1C#N
InChIInChI=1S/C34H22N4/c35-23-29-21-31(37-33(25-13-5-1-6-14-25)26-15-7-2-8-16-26)32(22-30(29)24-36)38-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-22H
InChIKeyXBUJJLIIKFUJJX-UHFFFAOYSA-N
XLogP7.77
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile (CID 166638263) is 4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile is N#Cc1cc(N=C(c2ccccc2)c2ccccc2)c(N=C(c2ccccc2)c2ccccc2)cc1C#N.
What is the InChIKey of 4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile?
The InChIKey is XBUJJLIIKFUJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4/c35-23-29-21-31(37-33(25-13-5-1-6-14-25)26-15-7-2-8-16-26)32(22-30(29)24-36)38-34(27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-22H.
What are the key properties of 4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile?
4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile has a molecular weight of 486.58 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(benzhydrylideneamino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 166638263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).