3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile

C39H21N5 — CID 158773302

IUPAC3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)cc1-n1c2ccccc2c2cc(-c3ccc4c5ccccc5n(-c5ccccc5C#N)c4c3)ccc21
InChIInChI=1S/C39H21N5/c1-42-33-18-14-25(23-40)20-39(33)44-36-13-7-4-10-30(36)32-21-26(16-19-37(32)44)27-15-17-31-29-9-3-6-12-35(29)43(38(31)22-27)34-11-5-2-8-28(34)24-41/h2-22H
InChIKeyMSMNFSVXRPOZSY-UHFFFAOYSA-N
MW559.63 g/mol
LogP9.84
Rot. Bonds3

About 3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile

3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile (PubChem CID 158773302) has the molecular formula C39H21N5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile
PubChem CID158773302
Molecular FormulaC39H21N5
Molecular Weight559.63 g/mol
Exact Mass559.18
IUPAC Name3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)cc1-n1c2ccccc2c2cc(-c3ccc4c5ccccc5n(-c5ccccc5C#N)c4c3)ccc21
InChIInChI=1S/C39H21N5/c1-42-33-18-14-25(23-40)20-39(33)44-36-13-7-4-10-30(36)32-21-26(16-19-37(32)44)27-15-17-31-29-9-3-6-12-35(29)43(38(31)22-27)34-11-5-2-8-28(34)24-41/h2-22H
InChIKeyMSMNFSVXRPOZSY-UHFFFAOYSA-N
XLogP9.84
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 59.84
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

4-[4-cyano-3-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]benzonitrile;4-[4-cyano-3-[2-(4-isocyanophenyl)carbazol-9-yl]phenyl]-2-[2-(4-cyanophenyl)carbazol-9-yl]benzonitrile;2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-[3-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]benzonitrile
CID 159711862
2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418130
2,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile;3-[2,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-isocyanophenyl]benzonitrile;4-(3-cyanophenyl)-2,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile;3-[4-isocyano-5-[3-(4-methylphenyl)carbazol-9-yl]-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 160953925
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155603929
2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 153302040
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967
9-[4-[4-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155081617
9-[4-[4-[2-cyano-6-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604405
3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 154603206
9-[9-[4-(4-carbazol-9-ylphenyl)-2-cyanophenyl]carbazol-3-yl]carbazole-2-carbonitrile
CID 154958176
2-[3-carbazol-9-yl-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418228
9-[5-[3-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155604852

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile?
The IUPAC name of 3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile (CID 158773302) is 3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile.
What is the SMILES notation for 3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile?
The canonical SMILES for 3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)cc1-n1c2ccccc2c2cc(-c3ccc4c5ccccc5n(-c5ccccc5C#N)c4c3)ccc21.
What is the InChIKey of 3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile?
The InChIKey is MSMNFSVXRPOZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N5/c1-42-33-18-14-25(23-40)20-39(33)44-36-13-7-4-10-30(36)32-21-26(16-19-37(32)44)27-15-17-31-29-9-3-6-12-35(29)43(38(31)22-27)34-11-5-2-8-28(34)24-41/h2-22H.
What are the key properties of 3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile?
3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile has a molecular weight of 559.63 g/mol, XLogP of 9.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[9-(2-cyanophenyl)carbazol-2-yl]carbazol-9-yl]-4-isocyanobenzonitrile is sourced from PubChem (CID 158773302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).