9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155603768

IUPAC9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)c1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C45H25N5/c1-48-40-25-30(28-47)24-38(45(40)50-43-16-7-4-13-37(43)39-23-29(27-46)17-22-44(39)50)33-10-8-9-32(26-33)31-18-20-34(21-19-31)49-41-14-5-2-11-35(41)36-12-3-6-15-42(36)49/h2-26H
InChIKeyPXBAEPZTZODCDH-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile

9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile (PubChem CID 155603768) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
PubChem CID155603768
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)c1-n1c2ccccc2c2cc(C#N)ccc21
InChIInChI=1S/C45H25N5/c1-48-40-25-30(28-47)24-38(45(40)50-43-16-7-4-13-37(43)39-23-29(27-46)17-22-44(39)50)33-10-8-9-32(26-33)31-18-20-34(21-19-31)49-41-14-5-2-11-35(41)36-12-3-6-15-42(36)49/h2-26H
InChIKeyPXBAEPZTZODCDH-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

4-carbazol-9-yl-3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanobenzonitrile
CID 155604271
9-[4-[3-[3-isocyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604697
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155605019
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
4-[3-[3-(3,5-diphenylphenyl)phenyl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 140827081
9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604257
3-[4-carbazol-9-yl-3-(4-carbazol-9-ylphenyl)phenyl]benzonitrile;9-[2-(4-carbazol-9-ylphenyl)-6-isocyano-4-phenylphenyl]-3-isocyanocarbazole;9-[4-(2-carbazol-9-yl-5-phenylphenyl)-2-cyanophenyl]carbazole-3-carbonitrile;9-[2-cyano-4-[2-(3-isocyanocarbazol-9-yl)-5-phenylphenyl]phenyl]carbazole-3-carbonitrile
CID 165053501
9-[4-[3-(2-carbazol-9-yl-5-cyanophenyl)phenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603716
9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336646
9-[4-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-2-carbonitrile
CID 155603718

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile (CID 155603768) is 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(C#N)cc(-c2cccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)c1-n1c2ccccc2c2cc(C#N)ccc21.
What is the InChIKey of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile?
The InChIKey is PXBAEPZTZODCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-40-25-30(28-47)24-38(45(40)50-43-16-7-4-13-37(43)39-23-29(27-46)17-22-44(39)50)33-10-8-9-32(26-33)31-18-20-34(21-19-31)49-41-14-5-2-11-35(41)36-12-3-6-15-42(36)49/h2-26H.
What are the key properties of 9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile?
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-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-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155603768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).