4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile

C62H37N5 — CID 140903301

IUPAC4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1cc(-c2ccccc2)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1ccccc1
InChIInChI=1S/C62H37N5/c1-64-55-34-40(39-63)28-31-45(55)52-37-51(42-18-6-3-7-19-42)62(38-50(52)41-16-4-2-5-17-41)67-60-32-29-43(65-56-24-12-8-20-46(56)47-21-9-13-25-57(47)65)35-53(60)54-36-44(30-33-61(54)67)66-58-26-14-10-22-48(58)49-23-11-15-27-59(49)66/h2-38H
InChIKeyCFHSAEJEKIVBNU-UHFFFAOYSA-N
MW852.01 g/mol
LogP16.40
Rot. Bonds6

About 4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile

4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile (PubChem CID 140903301) has the molecular formula C62H37N5 and a molecular weight of 852.01 g/mol. Its IUPAC name is 4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile.

Molecular Properties

Compound Name4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile
PubChem CID140903301
Molecular FormulaC62H37N5
Molecular Weight852.01 g/mol
Exact Mass851.30
IUPAC Name4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)ccc1-c1cc(-c2ccccc2)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1ccccc1
InChIInChI=1S/C62H37N5/c1-64-55-34-40(39-63)28-31-45(55)52-37-51(42-18-6-3-7-19-42)62(38-50(52)41-16-4-2-5-17-41)67-60-32-29-43(65-56-24-12-8-20-46(56)47-21-9-13-25-57(47)65)35-53(60)54-36-44(30-33-61(54)67)66-58-26-14-10-22-48(58)49-23-11-15-27-59(49)66/h2-38H
InChIKeyCFHSAEJEKIVBNU-UHFFFAOYSA-N
XLogP16.40
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.01
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(2-isocyano-4-methylphenyl)phenyl]benzonitrile
CID 157073153
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336695
2-(4-carbazol-9-yl-2,5-diphenylphenyl)benzene-1,4-dicarbonitrile
CID 140903311
9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
CID 155605099
3-[3,6-di(carbazol-9-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476143
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336646
7-carbazol-9-yl-9-[2-(4-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958797
9-[2-[2-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155603633
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 142533865
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
9-[9-[2-(4-cyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 164957038

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile?
The IUPAC name of 4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile (CID 140903301) is 4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile.
What is the SMILES notation for 4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile?
The canonical SMILES for 4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)ccc1-c1cc(-c2ccccc2)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3cc(-n4c5ccccc5c5ccccc54)ccc32)cc1-c1ccccc1.
What is the InChIKey of 4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile?
The InChIKey is CFHSAEJEKIVBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N5/c1-64-55-34-40(39-63)28-31-45(55)52-37-51(42-18-6-3-7-19-42)62(38-50(52)41-16-4-2-5-17-41)67-60-32-29-43(65-56-24-12-8-20-46(56)47-21-9-13-25-57(47)65)35-53(60)54-36-44(30-33-61(54)67)66-58-26-14-10-22-48(58)49-23-11-15-27-59(49)66/h2-38H.
What are the key properties of 4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile?
4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile has a molecular weight of 852.01 g/mol, XLogP of 16.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile is sourced from PubChem (CID 140903301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).