9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile

C45H25N5 — CID 155604281

IUPAC9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2ccccc2-c2ccc(-n3c4ccc(C#N)cc4c4c(C#N)cccc43)cc2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25N5/c1-48-39-16-9-15-37(45(39)50-40-17-6-4-13-35(40)36-14-5-7-18-41(36)50)34-12-3-2-11-33(34)30-21-23-32(24-22-30)49-42-25-20-29(27-46)26-38(42)44-31(28-47)10-8-19-43(44)49/h2-26H
InChIKeyJBNIJMZQJOUDSG-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile

9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile (PubChem CID 155604281) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile.

Molecular Properties

Compound Name9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
PubChem CID155604281
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2ccccc2-c2ccc(-n3c4ccc(C#N)cc4c4c(C#N)cccc43)cc2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25N5/c1-48-39-16-9-15-37(45(39)50-40-17-6-4-13-35(40)36-14-5-7-18-41(36)50)34-12-3-2-11-33(34)30-21-23-32(24-22-30)49-42-25-20-29(27-46)26-38(42)44-31(28-47)10-8-19-43(44)49/h2-26H
InChIKeyJBNIJMZQJOUDSG-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)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155605019
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603982
9-[4-[2-[3-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603582
9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-4-carbonitrile
CID 155605095
9-[4-[2-(2-carbazol-9-yl-4-cyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155080638
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604163
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155603718
9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155603674
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-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604257
9-[2-[5-(3-carbazol-9-ylphenyl)-2-isocyanophenyl]-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155604680
2-(2-carbazol-9-yl-3-isocyanophenyl)-5-(4-carbazol-9-ylphenyl)benzonitrile
CID 155604937

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile?
The IUPAC name of 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile (CID 155604281) is 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile.
What is the SMILES notation for 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile?
The canonical SMILES for 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile is [C-]#[N+]c1cccc(-c2ccccc2-c2ccc(-n3c4ccc(C#N)cc4c4c(C#N)cccc43)cc2)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile?
The InChIKey is JBNIJMZQJOUDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-39-16-9-15-37(45(39)50-40-17-6-4-13-35(40)36-14-5-7-18-41(36)50)34-12-3-2-11-33(34)30-21-23-32(24-22-30)49-42-25-20-29(27-46)26-38(42)44-31(28-47)10-8-19-43(44)49/h2-26H.
What are the key properties of 9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile?
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile 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-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile is sourced from PubChem (CID 155604281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).