2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile

C59H32N6 — CID 140794206

IUPAC2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C5(c3ccccc3)c3ccccc3)c(C#N)c2)cc(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C59H32N6/c1-63-57-49(36-62)46(31-39(35-61)58(57)65-54-26-14-9-21-43(54)44-22-10-15-27-55(44)65)37-28-29-52(38(30-37)34-60)64-53-25-13-11-23-45(53)48-32-51-47(33-56(48)64)42-20-8-12-24-50(42)59(51,40-16-4-2-5-17-40)41-18-6-3-7-19-41/h2-33H
InChIKeyVAAMTMJWWWKFPA-UHFFFAOYSA-N
MW824.95 g/mol
LogP14.08
Rot. Bonds5

About 2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile

2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile (PubChem CID 140794206) has the molecular formula C59H32N6 and a molecular weight of 824.95 g/mol. Its IUPAC name is 2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile
PubChem CID140794206
Molecular FormulaC59H32N6
Molecular Weight824.95 g/mol
Exact Mass824.27
IUPAC Name2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C5(c3ccccc3)c3ccccc3)c(C#N)c2)cc(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C59H32N6/c1-63-57-49(36-62)46(31-39(35-61)58(57)65-54-26-14-9-21-43(54)44-22-10-15-27-55(44)65)37-28-29-52(38(30-37)34-60)64-53-25-13-11-23-45(53)48-32-51-47(33-56(48)64)42-20-8-12-24-50(42)59(51,40-16-4-2-5-17-40)41-18-6-3-7-19-41/h2-33H
InChIKeyVAAMTMJWWWKFPA-UHFFFAOYSA-N
XLogP14.08
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.95
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile
CID 156680308
2,4,5-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 156680190
2,5-bis(11,11-diphenylindeno[1,2-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166572309
3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile
CID 156680337
5-(2-carbazol-9-yl-3,4-diisocyanophenyl)-2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzonitrile
CID 140794049
2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile
CID 140701449
5-[4-(4-carbazol-9-ylphenyl)phenyl]-11,11-diphenylindeno[1,2-b]carbazole
CID 168783626
3,4-di(carbazol-9-yl)-2,5-bis(12,12-diphenylindeno[2,1-a]carbazol-11-yl)-6-isocyanobenzonitrile
CID 156680254
4-[4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 130219353
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603603
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylphenyl)-3-isocyanobenzonitrile
CID 140705031
5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-2-fluoro-3-isocyano-4,6-diphenylbenzonitrile
CID 140701599

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile?
The IUPAC name of 2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile (CID 140794206) is 2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile?
The canonical SMILES for 2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile is [C-]#[N+]c1c(C#N)c(-c2ccc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C5(c3ccccc3)c3ccccc3)c(C#N)c2)cc(C#N)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile?
The InChIKey is VAAMTMJWWWKFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H32N6/c1-63-57-49(36-62)46(31-39(35-61)58(57)65-54-26-14-9-21-43(54)44-22-10-15-27-55(44)65)37-28-29-52(38(30-37)34-60)64-53-25-13-11-23-45(53)48-32-51-47(33-56(48)64)42-20-8-12-24-50(42)59(51,40-16-4-2-5-17-40)41-18-6-3-7-19-41/h2-33H.
What are the key properties of 2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile?
2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile has a molecular weight of 824.95 g/mol, XLogP of 14.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-5-[3-cyano-4-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-3-isocyanobenzene-1,4-dicarbonitrile is sourced from PubChem (CID 140794206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).