9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile

C39H21N5 — CID 140760426

IUPAC9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)c1n2-c1ccccc1[N+]#[C-]
InChIInChI=1S/C39H21N5/c1-41-27-18-20-37-33(23-27)31-13-8-12-29(39(31)44(37)38-16-6-4-14-34(38)42-2)26-9-7-10-28(22-26)43-35-15-5-3-11-30(35)32-21-25(24-40)17-19-36(32)43/h3-23H
InChIKeyHDSZJOFSXVHPEA-UHFFFAOYSA-N
MW559.63 g/mol
LogP10.52
Rot. Bonds3

About 9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile

9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile (PubChem CID 140760426) has the molecular formula C39H21N5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile
PubChem CID140760426
Molecular FormulaC39H21N5
Molecular Weight559.63 g/mol
Exact Mass559.18
IUPAC Name9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)c1n2-c1ccccc1[N+]#[C-]
InChIInChI=1S/C39H21N5/c1-41-27-18-20-37-33(23-27)31-13-8-12-29(39(31)44(37)38-16-6-4-14-34(38)42-2)26-9-7-10-28(22-26)43-35-15-5-3-11-30(35)32-21-25(24-40)17-19-36(32)43/h3-23H
InChIKeyHDSZJOFSXVHPEA-UHFFFAOYSA-N
XLogP10.52
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 510.52
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

1-(3-carbazol-9-ylphenyl)-6-isocyano-9-(2-isocyanophenyl)carbazole
CID 140760424
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
4-[3-(3-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile;3-(3-carbazol-9-ylphenyl)-6-isocyano-9-(3-isocyanophenyl)carbazole;9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-3-yl]phenyl]carbazole-3-carbonitrile;9-[3-[6-isocyano-9-(3-isocyanophenyl)carbazol-3-yl]phenyl]carbazole-3-carbonitrile
CID 158538094
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
3-(2-carbazol-9-ylphenyl)-6-isocyano-9-(2-isocyanophenyl)carbazole;4-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]benzonitrile;3-isocyano-9-[2-[9-(2-isocyanophenyl)carbazol-3-yl]phenyl]carbazole;3-isocyano-9-[2-[9-(3-isocyanophenyl)carbazol-3-yl]phenyl]carbazole
CID 158074338
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
2-(2-carbazol-9-ylphenyl)-9-(2-isocyanophenyl)carbazole;4-[2-[2-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]benzonitrile;2-[2-(3-isocyanocarbazol-9-yl)phenyl]-9-(2-isocyanophenyl)carbazole;2-[2-(3-isocyanocarbazol-9-yl)phenyl]-9-(3-isocyanophenyl)carbazole
CID 158720848
9-[2-[3-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155603610
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155605176
9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604983

Frequently Asked Questions

What is the IUPAC name of 9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile (CID 140760426) is 9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cccc(-c3cccc(-n4c5ccccc5c5cc(C#N)ccc54)c3)c1n2-c1ccccc1[N+]#[C-].
What is the InChIKey of 9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile?
The InChIKey is HDSZJOFSXVHPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N5/c1-41-27-18-20-37-33(23-27)31-13-8-12-29(39(31)44(37)38-16-6-4-14-34(38)42-2)26-9-7-10-28(22-26)43-35-15-5-3-11-30(35)32-21-25(24-40)17-19-36(32)43/h3-23H.
What are the key properties of 9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile?
9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile has a molecular weight of 559.63 g/mol, XLogP of 10.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-1-yl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140760426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).