9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155604994

IUPAC9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)c(C#N)c2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-48-32-20-21-38(45(26-32)50-41-15-7-4-12-35(41)36-13-5-8-16-42(36)50)34-11-3-2-10-33(34)30-19-23-40(31(25-30)28-47)49-43-17-9-6-14-37(43)39-24-29(27-46)18-22-44(39)49/h2-26H
InChIKeyNPBCFUHVRVPCAW-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile

9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile (PubChem CID 155604994) 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-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
PubChem CID155604994
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)c(C#N)c2)c(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C45H25N5/c1-48-32-20-21-38(45(26-32)50-41-15-7-4-12-35(41)36-13-5-8-16-42(36)50)34-11-3-2-10-33(34)30-19-23-40(31(25-30)28-47)49-43-17-9-6-14-37(43)39-24-29(27-46)18-22-44(39)49/h2-26H
InChIKeyNPBCFUHVRVPCAW-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-[5-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155605003
3-[2-(4-carbazol-9-yl-3-cyanophenyl)phenyl]-4-(3-isocyanocarbazol-9-yl)benzonitrile
CID 155604954
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603953
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[4-[2-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2,6-dicarbonitrile
CID 155080077
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
9-[3-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-4-isocyanophenyl]carbazole-3-carbonitrile
CID 155605099
9-[2-(2-carbazol-9-yl-3-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-(2-carbazol-9-yl-5-isocyanophenyl)phenyl]carbazole-3-carbonitrile;9-[2-[3-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[2-[4-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile;9-[4-cyano-2-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 158250741
9-[2-cyano-5-(3-cyanophenyl)-4-(3-isocyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 155646735
9-[4-[2-(2-carbazol-9-ylphenyl)phenyl]-2-cyanophenyl]carbazole-2-carbonitrile
CID 155081299

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile (CID 155604994) is 9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4cc(C#N)ccc43)c(C#N)c2)c(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile?
The InChIKey is NPBCFUHVRVPCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-32-20-21-38(45(26-32)50-41-15-7-4-12-35(41)36-13-5-8-16-42(36)50)34-11-3-2-10-33(34)30-19-23-40(31(25-30)28-47)49-43-17-9-6-14-37(43)39-24-29(27-46)18-22-44(39)49/h2-26H.
What are the key properties of 9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile?
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]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-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155604994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).