9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

C38H22N4 — CID 140775511

IUPAC9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1
InChIInChI=1S/C38H22N4/c1-40-28-17-19-38-34(23-28)32-13-3-5-15-36(32)42(38)30-11-7-9-27(22-30)26-8-6-10-29(21-26)41-35-14-4-2-12-31(35)33-20-25(24-39)16-18-37(33)41/h2-23H
InChIKeyMFNYEERFLYJUQQ-UHFFFAOYSA-N
MW534.62 g/mol
LogP9.97
Rot. Bonds3

About 9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 140775511) has the molecular formula C38H22N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID140775511
Molecular FormulaC38H22N4
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1
InChIInChI=1S/C38H22N4/c1-40-28-17-19-38-34(23-28)32-13-3-5-15-36(32)42(38)30-11-7-9-27(22-30)26-8-6-10-29(21-26)41-35-14-4-2-12-31(35)33-20-25(24-39)16-18-37(33)41/h2-23H
InChIKeyMFNYEERFLYJUQQ-UHFFFAOYSA-N
XLogP9.97
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
3-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 140760373
3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 158377792
3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140852986
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
9-[3-[2-cyano-5-(3-isocyanocarbazol-9-yl)-3-phenylphenyl]phenyl]carbazole-3-carbonitrile
CID 140822491
3-(2-carbazol-9-ylcarbazol-9-yl)-5-[3-isocyano-5-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(2-carbazol-9-yl-6-isocyanocarbazol-9-yl)-5-(3-carbazol-9-yl-5-isocyanophenyl)benzonitrile;9-[9-[3-(3-carbazol-9-yl-5-isocyanophenyl)-5-cyanophenyl]carbazol-2-yl]carbazole-3-carbonitrile;9-[9-[3-(3-carbazol-9-ylphenyl)-5-cyanophenyl]carbazol-2-yl]carbazole-3-carbonitrile
CID 159502999
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[3-[3,5-di(carbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 118650216

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 140775511) is 9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2cccc(-n3c4ccccc4c4cc(C#N)ccc43)c2)c1.
What is the InChIKey of 9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is MFNYEERFLYJUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4/c1-40-28-17-19-38-34(23-28)32-13-3-5-15-36(32)42(38)30-11-7-9-27(22-30)26-8-6-10-29(21-26)41-35-14-4-2-12-31(35)33-20-25(24-39)16-18-37(33)41/h2-23H.
What are the key properties of 9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 534.62 g/mol, XLogP of 9.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140775511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).