4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile

C64H43N5 — CID 140917277

IUPAC4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1c(-c2ccc(C(c3ccccc3)c3ccccc3)cc2)c(C#N)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C64H43N5/c1-67-64-62(50-34-32-48(33-35-50)60(46-20-8-2-9-21-46)47-22-10-3-11-23-47)58(44-65)61(49-36-40-56(41-37-49)68(52-24-12-4-13-25-52)53-26-14-5-15-27-53)59(45-66)63(64)51-38-42-57(43-39-51)69(54-28-16-6-17-29-54)55-30-18-7-19-31-55/h2-43,60H
InChIKeyDPNAULHZUMBVJM-UHFFFAOYSA-N
MW882.08 g/mol
LogP17.10
Rot. Bonds12

About 4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile

4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile (PubChem CID 140917277) has the molecular formula C64H43N5 and a molecular weight of 882.08 g/mol. Its IUPAC name is 4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile
PubChem CID140917277
Molecular FormulaC64H43N5
Molecular Weight882.08 g/mol
Exact Mass881.35
IUPAC Name4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1c(-c2ccc(C(c3ccccc3)c3ccccc3)cc2)c(C#N)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C64H43N5/c1-67-64-62(50-34-32-48(33-35-50)60(46-20-8-2-9-21-46)47-22-10-3-11-23-47)58(44-65)61(49-36-40-56(41-37-49)68(52-24-12-4-13-25-52)53-26-14-5-15-27-53)59(45-66)63(64)51-38-42-57(43-39-51)69(54-28-16-6-17-29-54)55-30-18-7-19-31-55/h2-43,60H
InChIKeyDPNAULHZUMBVJM-UHFFFAOYSA-N
XLogP17.10
TPSA58.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.08
LogP ≤ 517.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 140728590
4-(4-benzhydrylphenyl)-N,N-diphenylaniline
CID 58782687
N,N-diphenyl-4-[4-[phenyl-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]methyl]phenyl]aniline
CID 118359961
2-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3,5-tricarbonitrile
CID 167289625
3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 122374370
2-[4-[[4-[4-(N-[4-(2-hydroxyethyl)phenyl]anilino)phenyl]phenyl]-phenylmethyl]phenyl]ethanol
CID 54265390
3,5-bis[3,6-bis(N-phenylanilino)carbazol-9-yl]-2,4-bis(4-cyanophenyl)-6-(4-isocyanophenyl)benzonitrile
CID 122606818
4,5-ditert-butyl-2,3-diisocyano-6-(4-phenyl-N-(4-phenylphenyl)anilino)benzonitrile
CID 140745870
4-[(E)-2-(4-benzhydrylphenyl)-1,2-diphenylethenyl]-N,N-diphenylaniline
CID 70987021
4-N-[3-[3-[3-(N-(4-benzhydrylphenyl)anilino)phenyl]-5-phenylphenyl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 90071775
6-isocyano-1,1-diphenyl-4-[4-(N-phenylanilino)phenyl]-1λ5-phosphacyclohexa-1,3,5-triene-2-carbonitrile
CID 165156159
4-indol-1-yl-5-isocyano-2,6-diphenylbenzene-1,3-dicarbonitrile
CID 155636339

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile (CID 140917277) is 4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1c(-c2ccc(C(c3ccccc3)c3ccccc3)cc2)c(C#N)c(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C#N)c1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is DPNAULHZUMBVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43N5/c1-67-64-62(50-34-32-48(33-35-50)60(46-20-8-2-9-21-46)47-22-10-3-11-23-47)58(44-65)61(49-36-40-56(41-37-49)68(52-24-12-4-13-25-52)53-26-14-5-15-27-53)59(45-66)63(64)51-38-42-57(43-39-51)69(54-28-16-6-17-29-54)55-30-18-7-19-31-55/h2-43,60H.
What are the key properties of 4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile?
4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 882.08 g/mol, XLogP of 17.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylphenyl)-5-isocyano-2,6-bis[4-(N-phenylanilino)phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 140917277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).