9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile

C45H25N5 — CID 155603959

IUPAC9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3cccc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)c3)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25N5/c1-48-40-16-8-15-35(45(40)50-41-17-4-2-13-36(41)37-14-3-5-18-42(37)50)33-11-6-9-31(25-33)32-10-7-12-34(26-32)49-43-21-19-29(27-46)23-38(43)39-24-30(28-47)20-22-44(39)49/h2-26H
InChIKeyZIMMAPWHKHKAGC-UHFFFAOYSA-N
MW635.73 g/mol
LogP11.51
Rot. Bonds4

About 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile

9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 155603959) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
PubChem CID155603959
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3cccc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)c3)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H25N5/c1-48-40-16-8-15-35(45(40)50-41-17-4-2-13-36(41)37-14-3-5-18-42(37)50)33-11-6-9-31(25-33)32-10-7-12-34(26-32)49-43-21-19-29(27-46)23-38(43)39-24-30(28-47)20-22-44(39)49/h2-26H
InChIKeyZIMMAPWHKHKAGC-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-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444
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
9-[4-[3-[3-isocyano-2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604697
9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile
CID 155604806
9-[3-[2-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604899
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-6-isocyanophenyl]carbazole-3,5-dicarbonitrile
CID 155605019
9-[3-[3-[3-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155081730
9-[3-[4-(2-carbazol-9-yl-6-cyano-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604192
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155603768
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604163

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile (CID 155603959) is 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile is [C-]#[N+]c1cccc(-c2cccc(-c3cccc(-n4c5ccc(C#N)cc5c5cc(C#N)ccc54)c3)c2)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is ZIMMAPWHKHKAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-48-40-16-8-15-35(45(40)50-41-17-4-2-13-36(41)37-14-3-5-18-42(37)50)33-11-6-9-31(25-33)32-10-7-12-34(26-32)49-43-21-19-29(27-46)23-38(43)39-24-30(28-47)20-22-44(39)49/h2-26H.
What are the key properties of 9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile?
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-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-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 155603959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).