9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155604021

IUPAC9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5-n5c6ccccc6c6cc(C#N)ccc65)ccc4C#N)cc3)c12
InChIInChI=1S/C45H25N5/c1-48-40-13-8-12-37-35-10-3-6-15-42(35)49(45(37)40)33-22-20-30(21-23-33)38-26-31(18-19-32(38)28-47)34-9-2-5-14-41(34)50-43-16-7-4-11-36(43)39-25-29(27-46)17-24-44(39)50/h2-26H
InChIKeyGZLYIKLLFACVQH-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155604021) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155604021
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5-n5c6ccccc6c6cc(C#N)ccc65)ccc4C#N)cc3)c12
InChIInChI=1S/C45H25N5/c1-48-40-13-8-12-37-35-10-3-6-15-42(35)49(45(37)40)33-22-20-30(21-23-33)38-26-31(18-19-32(38)28-47)34-9-2-5-14-41(34)50-43-16-7-4-11-36(43)39-25-29(27-46)17-24-44(39)50/h2-26H
InChIKeyGZLYIKLLFACVQH-UHFFFAOYSA-N
XLogP11.51
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 511.51
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

9-[2-[3-(4-carbazol-9-ylphenyl)-4-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155081345
9-[4-[5-(2-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079728
9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604423
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603582
2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604643
9-[2-[2-(4-carbazol-9-ylphenyl)-6-isocyanophenyl]phenyl]carbazole-3,5-dicarbonitrile;9-[2-[2-(4-carbazol-9-ylphenyl)-6-isocyanophenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[2-[2-isocyano-6-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 159796997
9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604030
9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604028
2-(2-carbazol-9-ylcarbazol-9-yl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile;7-carbazol-9-yl-9-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]carbazole-3-carbonitrile;7-carbazol-9-yl-9-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]carbazole-3-carbonitrile
CID 160800500
9-[3-[3-cyano-4-[2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603697
9-[3-[2-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155605176

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155604021) is 9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc2c3ccccc3n(-c3ccc(-c4cc(-c5ccccc5-n5c6ccccc6c6cc(C#N)ccc65)ccc4C#N)cc3)c12.
What is the InChIKey of 9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is GZLYIKLLFACVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-40-13-8-12-37-35-10-3-6-15-42(35)49(45(37)40)33-22-20-30(21-23-33)38-26-31(18-19-32(38)28-47)34-9-2-5-14-41(34)50-43-16-7-4-11-36(43)39-25-29(27-46)17-24-44(39)50/h2-26H.
What are the key properties of 9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 11.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).