4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile

C57H33N5 — CID 163474960

IUPAC4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(-c2cc(-c3ccccc3)c(C#N)c(-c3ccccc3)c2C#N)ccc1-c1cccc2c3c(ccc4c5ccccc5n(-c5ccccc5)c43)n(-c3ccccc3)c12
InChIInChI=1S/C57H33N5/c1-60-51-33-39(48-34-47(37-17-6-2-7-18-37)49(35-58)54(50(48)36-59)38-19-8-3-9-20-38)29-30-42(51)44-26-16-27-46-55-53(62(56(44)46)41-23-12-5-13-24-41)32-31-45-43-25-14-15-28-52(43)61(57(45)55)40-21-10-4-11-22-40/h2-34H
InChIKeyIQFPBQPCBUJQJW-UHFFFAOYSA-N
MW787.93 g/mol
LogP14.84
Rot. Bonds6

About 4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile

4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile (PubChem CID 163474960) has the molecular formula C57H33N5 and a molecular weight of 787.93 g/mol. Its IUPAC name is 4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile
PubChem CID163474960
Molecular FormulaC57H33N5
Molecular Weight787.93 g/mol
Exact Mass787.27
IUPAC Name4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile
SMILES[C-]#[N+]c1cc(-c2cc(-c3ccccc3)c(C#N)c(-c3ccccc3)c2C#N)ccc1-c1cccc2c3c(ccc4c5ccccc5n(-c5ccccc5)c43)n(-c3ccccc3)c12
InChIInChI=1S/C57H33N5/c1-60-51-33-39(48-34-47(37-17-6-2-7-18-37)49(35-58)54(50(48)36-59)38-19-8-3-9-20-38)29-30-42(51)44-26-16-27-46-55-53(62(56(44)46)41-23-12-5-13-24-41)32-31-45-43-25-14-15-28-52(43)61(57(45)55)40-21-10-4-11-22-40/h2-34H
InChIKeyIQFPBQPCBUJQJW-UHFFFAOYSA-N
XLogP14.84
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.93
LogP ≤ 514.84
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-[3-cyano-4-(5,12-diphenylindolo[3,2-c]carbazol-2-yl)phenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile;4-[3-cyano-4-(5,12-diphenylindolo[2,3-g]carbazol-3-yl)phenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile;4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile
CID 163474958
2-[4-(5,11-diphenylindolo[2,3-h]carbazol-4-yl)-3-isocyanophenyl]-4,6-diphenylpyridine-3,5-dicarbonitrile
CID 163663390
6-(11,12-diphenylindolo[2,3-a]carbazol-4-yl)-3-isocyano-2,4-diphenylbenzonitrile
CID 163411233
4-isocyano-3-phenyl-2,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170670751
4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)-2,6-diphenylbenzene-1,3-dicarbonitrile
CID 163662215
2,6-diphenyl-3,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 137368903
4-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-5,12-diphenylindolo[3,2-c]carbazole
CID 163524008
4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 153461944
2-[8-(2-cyanophenyl)-9-phenylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645760
3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pyridine-4-carbonitrile
CID 146543110
2-(5,12-diphenylindolo[3,2-c]carbazol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 163582346
3-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-isocyanobenzonitrile
CID 140903189

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile (CID 163474960) is 4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(-c2cc(-c3ccccc3)c(C#N)c(-c3ccccc3)c2C#N)ccc1-c1cccc2c3c(ccc4c5ccccc5n(-c5ccccc5)c43)n(-c3ccccc3)c12.
What is the InChIKey of 4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile?
The InChIKey is IQFPBQPCBUJQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5/c1-60-51-33-39(48-34-47(37-17-6-2-7-18-37)49(35-58)54(50(48)36-59)38-19-8-3-9-20-38)29-30-42(51)44-26-16-27-46-55-53(62(56(44)46)41-23-12-5-13-24-41)32-31-45-43-25-14-15-28-52(43)61(57(45)55)40-21-10-4-11-22-40/h2-34H.
What are the key properties of 4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile?
4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile has a molecular weight of 787.93 g/mol, XLogP of 14.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5,12-diphenylindolo[2,3-g]carbazol-4-yl)-3-isocyanophenyl]-2,6-diphenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 163474960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).