4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile

C53H32N4 — CID 58954366

IUPAC4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile
SMILES[C-]#[N+]c1ccc(C(c2ccc(C#N)c(-c3ccccc3)c2)(c2ccc(C#N)c(-c3ccccc3)c2)c2ccc(C#N)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C53H32N4/c1-57-52-29-28-47(33-51(52)40-20-12-5-13-21-40)53(44-25-22-41(34-54)48(30-44)37-14-6-2-7-15-37,45-26-23-42(35-55)49(31-45)38-16-8-3-9-17-38)46-27-24-43(36-56)50(32-46)39-18-10-4-11-19-39/h2-33H
InChIKeyFVDMLCOMYXEOBR-UHFFFAOYSA-N
MW724.87 g/mol
LogP12.90
Rot. Bonds8

About 4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile

4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile (PubChem CID 58954366) has the molecular formula C53H32N4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile.

Molecular Properties

Compound Name4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile
PubChem CID58954366
Molecular FormulaC53H32N4
Molecular Weight724.87 g/mol
Exact Mass724.26
IUPAC Name4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile
SMILES[C-]#[N+]c1ccc(C(c2ccc(C#N)c(-c3ccccc3)c2)(c2ccc(C#N)c(-c3ccccc3)c2)c2ccc(C#N)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C53H32N4/c1-57-52-29-28-47(33-51(52)40-20-12-5-13-21-40)53(44-25-22-41(34-54)48(30-44)37-14-6-2-7-15-37,45-26-23-42(35-55)49(31-45)38-16-8-3-9-17-38)46-27-24-43(36-56)50(32-46)39-18-10-4-11-19-39/h2-33H
InChIKeyFVDMLCOMYXEOBR-UHFFFAOYSA-N
XLogP12.90
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-cyano-3-[4-cyano-3-[4-cyano-3-[4-cyano-3-(4-cyano-3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzonitrile
CID 100933714
4-hydroxy-2-phenylbenzonitrile
CID 66882443
3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile
CID 140903192
9-[cyano(isocyano)methyl]-7-isocyano-3,6-diphenyl-9H-fluorene-2-carbonitrile
CID 140942929
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
2-[7-[3-(2-isocyanophenyl)-2-phenylquinoxalin-6-yl]-3-phenylquinoxalin-2-yl]benzonitrile
CID 58274137
5-(2,6-diphenylphenyl)-2-fluoro-3-isocyanobenzonitrile
CID 140701586
2-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]-3-isocyanobenzonitrile
CID 140903204
2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene
CID 122188193
2-tert-butyl-10-naphthalen-2-yl-9-phenylanthracene;2-tert-butyl-9-phenyl-10-(4-phenylnaphthalen-1-yl)anthracene;9-(2,4-diphenylphenyl)-10-naphthalen-1-ylanthracene;9-(4-isocyanonaphthalen-1-yl)-10-(4-naphthalen-2-ylphenyl)anthracene;4-(10-naphthalen-2-ylanthracen-9-yl)naphthalene-1-carbonitrile
CID 158214245
2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170665109
4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
CID 168821657

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile?
The IUPAC name of 4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile (CID 58954366) is 4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile.
What is the SMILES notation for 4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile?
The canonical SMILES for 4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile is [C-]#[N+]c1ccc(C(c2ccc(C#N)c(-c3ccccc3)c2)(c2ccc(C#N)c(-c3ccccc3)c2)c2ccc(C#N)c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of 4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile?
The InChIKey is FVDMLCOMYXEOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4/c1-57-52-29-28-47(33-51(52)40-20-12-5-13-21-40)53(44-25-22-41(34-54)48(30-44)37-14-6-2-7-15-37,45-26-23-42(35-55)49(31-45)38-16-8-3-9-17-38)46-27-24-43(36-56)50(32-46)39-18-10-4-11-19-39/h2-33H.
What are the key properties of 4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile?
4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile has a molecular weight of 724.87 g/mol, XLogP of 12.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-cyano-3-phenylphenyl)-(4-isocyano-3-phenylphenyl)methyl]-2-phenylbenzonitrile is sourced from PubChem (CID 58954366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).