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

C45H25N5 — CID 155604423

IUPAC9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3ccc(-c4ccccc4-c4c(C#N)cccc4-n4c5ccccc5c5cc(C#N)ccc54)cc3)c12
InChIInChI=1S/C45H25N5/c1-48-39-16-9-15-37-34-12-4-6-17-40(34)49(45(37)39)32-23-21-30(22-24-32)33-11-2-3-14-36(33)44-31(28-47)10-8-19-43(44)50-41-18-7-5-13-35(41)38-26-29(27-46)20-25-42(38)50/h2-26H
InChIKeyIEDJUOZXLSPKID-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

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

9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155604423) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155604423
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc2c3ccccc3n(-c3ccc(-c4ccccc4-c4c(C#N)cccc4-n4c5ccccc5c5cc(C#N)ccc54)cc3)c12
InChIInChI=1S/C45H25N5/c1-48-39-16-9-15-37-34-12-4-6-17-40(34)49(45(37)39)32-23-21-30(22-24-32)33-11-2-3-14-36(33)44-31(28-47)10-8-19-43(44)50-41-18-7-5-13-35(41)38-26-29(27-46)20-25-42(38)50/h2-26H
InChIKeyIEDJUOZXLSPKID-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-[3-cyano-2-[2-[4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604119
9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604021
9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-3-cyanophenyl]carbazole-1,6-dicarbonitrile
CID 155079745
9-[3-cyano-2-[2-[4-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603584
9-[3-[3-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155603824
9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603582
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-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
9-[4-[2-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile;9-[3-cyano-2-[2-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile;9-[4-[2-[2-cyano-6-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 158035726
9-[4-[2-(2-carbazol-9-ylphenyl)-6-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155079670
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-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155604423) is 9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc2c3ccccc3n(-c3ccc(-c4ccccc4-c4c(C#N)cccc4-n4c5ccccc5c5cc(C#N)ccc54)cc3)c12.
What is the InChIKey of 9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is IEDJUOZXLSPKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-39-16-9-15-37-34-12-4-6-17-40(34)49(45(37)39)32-23-21-30(22-24-32)33-11-2-3-14-36(33)44-31(28-47)10-8-19-43(44)50-41-18-7-5-13-35(41)38-26-29(27-46)20-25-42(38)50/h2-26H.
What are the key properties of 9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
9-[3-cyano-2-[2-[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-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).