8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile

C38H22N4 — CID 140759896

IUPAC8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3cccc(-c4cccc5c6cc(C#N)ccc6n(-c6ccccc6)c45)c32)c1
InChIInChI=1S/C38H22N4/c1-40-26-10-7-13-28(23-26)42-35-19-6-5-14-29(35)30-15-8-16-31(37(30)42)32-17-9-18-33-34-22-25(24-39)20-21-36(34)41(38(32)33)27-11-3-2-4-12-27/h2-23H
InChIKeyIIRVWFFTRVHPPU-UHFFFAOYSA-N
MW534.62 g/mol
LogP9.97
Rot. Bonds3

About 8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile

8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile (PubChem CID 140759896) has the molecular formula C38H22N4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile.

Molecular Properties

Compound Name8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
PubChem CID140759896
Molecular FormulaC38H22N4
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3cccc(-c4cccc5c6cc(C#N)ccc6n(-c6ccccc6)c45)c32)c1
InChIInChI=1S/C38H22N4/c1-40-26-10-7-13-28(23-26)42-35-19-6-5-14-29(35)30-15-8-16-31(37(30)42)32-17-9-18-33-34-22-25(24-39)20-21-36(34)41(38(32)33)27-11-3-2-4-12-27/h2-23H
InChIKeyIIRVWFFTRVHPPU-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

6-isocyano-9-(3-isocyanophenyl)-1-(9-phenylcarbazol-1-yl)carbazole
CID 140759875
9-[3-[diphenyl-(9-phenylcarbazol-1-yl)silyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159899289
8-[9-(3-cyanophenyl)carbazol-3-yl]-9-phenylcarbazole-3-carbonitrile
CID 139351890
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-(3-cyanophenyl)-5-(9-phenylcarbazol-1-yl)carbazole-3-carbonitrile
CID 139351852
9-[3-[3-(9-isocyano-5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822760
9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823063
9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile
CID 140760338
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile
CID 140760426
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
9-[9-(9-phenylcarbazol-3-yl)carbazol-1-yl]carbazole-3,6-dicarbonitrile
CID 145345259

Frequently Asked Questions

What is the IUPAC name of 8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile?
The IUPAC name of 8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile (CID 140759896) is 8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile.
What is the SMILES notation for 8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile?
The canonical SMILES for 8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile is [C-]#[N+]c1cccc(-n2c3ccccc3c3cccc(-c4cccc5c6cc(C#N)ccc6n(-c6ccccc6)c45)c32)c1.
What is the InChIKey of 8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile?
The InChIKey is IIRVWFFTRVHPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4/c1-40-26-10-7-13-28(23-26)42-35-19-6-5-14-29(35)30-15-8-16-31(37(30)42)32-17-9-18-33-34-22-25(24-39)20-21-36(34)41(38(32)33)27-11-3-2-4-12-27/h2-23H.
What are the key properties of 8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile?
8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-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 8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile is sourced from PubChem (CID 140759896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).