9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155605038

IUPAC9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1cc(C#N)cc(-c2ccccc2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-48-40-20-19-33(49-42-15-7-5-13-37(42)39-24-29(27-46)18-21-45(39)49)26-38(40)32-23-30(28-47)22-31(25-32)34-10-2-6-14-41(34)50-43-16-8-3-11-35(43)36-12-4-9-17-44(36)50/h2-26H
InChIKeyXMNHCAZDPKCBQP-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile

9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile (PubChem CID 155605038) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
PubChem CID155605038
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1cc(C#N)cc(-c2ccccc2-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-48-40-20-19-33(49-42-15-7-5-13-37(42)39-24-29(27-46)18-21-45(39)49)26-38(40)32-23-30(28-47)22-31(25-32)34-10-2-6-14-41(34)50-43-16-8-3-11-35(43)36-12-4-9-17-44(36)50/h2-26H
InChIKeyXMNHCAZDPKCBQP-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-(5-carbazol-9-yl-2-isocyanophenyl)-5-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155603918
9-[2-[2-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155603633
9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604005
9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604983
9-[4-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155080959
9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
CID 155605099
9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155603674
9-[2-[3-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]phenyl]carbazole
CID 155604969
9-[4-[3-cyano-5-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081565
9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604028
9-[9-[2-(4-cyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 164957038
9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-5-cyanophenyl]carbazole-3,6-dicarbonitrile
CID 155081651

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile (CID 155605038) is 9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(C#N)ccc32)cc1-c1cc(C#N)cc(-c2ccccc2-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile?
The InChIKey is XMNHCAZDPKCBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-40-20-19-33(49-42-15-7-5-13-37(42)39-24-29(27-46)18-21-45(39)49)26-38(40)32-23-30(28-47)22-31(25-32)34-10-2-6-14-41(34)50-43-16-8-3-11-35(43)36-12-4-9-17-44(36)50/h2-26H.
What are the key properties of 9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile?
9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]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-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155605038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).