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

C45H25N5 — CID 155603674

IUPAC9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccc(C#N)cc3c3c(C#N)cccc32)cc1-c1ccccc1-c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25N5/c1-48-39-23-22-31(49-43-24-21-29(27-46)25-38(43)45-30(28-47)11-10-20-44(45)49)26-37(39)33-13-3-2-12-32(33)34-14-4-7-17-40(34)50-41-18-8-5-15-35(41)36-16-6-9-19-42(36)50/h2-26H
InChIKeyRECFPXRAWPTVFE-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

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

9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile (PubChem CID 155603674) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile.

Molecular Properties

Compound Name9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile
PubChem CID155603674
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile
SMILES[C-]#[N+]c1ccc(-n2c3ccc(C#N)cc3c3c(C#N)cccc32)cc1-c1ccccc1-c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25N5/c1-48-39-23-22-31(49-43-24-21-29(27-46)25-38(43)45-30(28-47)11-10-20-44(45)49)26-37(39)33-13-3-2-12-32(33)34-14-4-7-17-40(34)50-41-18-8-5-15-35(41)36-16-6-9-19-42(36)50/h2-26H
InChIKeyRECFPXRAWPTVFE-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-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604005
9-[2-[2-(5-carbazol-9-yl-2-isocyanophenyl)phenyl]-4-cyanophenyl]carbazole-3-carbonitrile
CID 155603633
9-[2-[2-(3-carbazol-9-yl-5-isocyanophenyl)phenyl]phenyl]carbazole-1,6-dicarbonitrile;9-[2-[2-[5-(4-cyanocarbazol-9-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[3-[2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile;9-[2-[2-[2-isocyano-5-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 162072529
9-[2-[2-(3-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]-5-isocyanocarbazole-3-carbonitrile
CID 155604721
9-[2-[2-(4-carbazol-9-yl-2-cyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile;9-[2-[2-[2-cyano-4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[2-[2-cyano-4-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 157390593
9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
CID 155605099
9-[3-[2-(2-carbazol-9-yl-6-cyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile;9-[2-[2-[5-(3-cyanocarbazol-9-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole-1-carbonitrile;9-[4-isocyano-3-[2-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[4-isocyano-3-[2-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile;9-[4-isocyano-3-[2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 157339409
9-[2-[3-(5-carbazol-9-yl-2-isocyanophenyl)-5-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 155603918
9-[3-[3-(2-carbazol-9-ylphenyl)-5-cyanophenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
CID 155605038
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155604281
9-[4-[2-(2-carbazol-9-ylphenyl)-6-cyanophenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155080017
9-[4-[2-(2-carbazol-9-yl-4-cyanophenyl)phenyl]phenyl]carbazole-3,5-dicarbonitrile
CID 155080638

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile?
The IUPAC name of 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile (CID 155603674) is 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile.
What is the SMILES notation for 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile?
The canonical SMILES for 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile is [C-]#[N+]c1ccc(-n2c3ccc(C#N)cc3c3c(C#N)cccc32)cc1-c1ccccc1-c1ccccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile?
The InChIKey is RECFPXRAWPTVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-39-23-22-31(49-43-24-21-29(27-46)25-38(43)45-30(28-47)11-10-20-44(45)49)26-37(39)33-13-3-2-12-32(33)34-14-4-7-17-40(34)50-41-18-8-5-15-35(41)36-16-6-9-19-42(36)50/h2-26H.
What are the key properties of 9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile?
9-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]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-[3-[2-(2-carbazol-9-ylphenyl)phenyl]-4-isocyanophenyl]carbazole-3,5-dicarbonitrile is sourced from PubChem (CID 155603674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).