4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile

C51H28N6 — CID 163449231

IUPAC4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C51H28N6/c1-54-43-28-32(30-52)27-42(49(43)56-45-20-10-5-15-36(45)37-16-6-11-21-46(37)56)33-23-24-34(31-53)48(29-33)57-47-22-12-8-18-39(47)41-26-25-40-38-17-7-9-19-44(38)55(50(40)51(41)57)35-13-3-2-4-14-35/h2-29H
InChIKeyRXGGRXFFWLDIPU-UHFFFAOYSA-N
MW724.83 g/mol
LogP12.94
Rot. Bonds4

About 4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile

4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile (PubChem CID 163449231) has the molecular formula C51H28N6 and a molecular weight of 724.83 g/mol. Its IUPAC name is 4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile
PubChem CID163449231
Molecular FormulaC51H28N6
Molecular Weight724.83 g/mol
Exact Mass724.24
IUPAC Name4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2ccc(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c2)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C51H28N6/c1-54-43-28-32(30-52)27-42(49(43)56-45-20-10-5-15-36(45)37-16-6-11-21-46(37)56)33-23-24-34(31-53)48(29-33)57-47-22-12-8-18-39(47)41-26-25-40-38-17-7-9-19-44(38)55(50(40)51(41)57)35-13-3-2-4-14-35/h2-29H
InChIKeyRXGGRXFFWLDIPU-UHFFFAOYSA-N
XLogP12.94
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.83
LogP ≤ 512.94
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

4-carbazol-9-yl-3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanobenzonitrile
CID 155604271
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155603768
4-carbazol-9-yl-3-isocyano-5-(4-triphenylsilylphenyl)benzonitrile
CID 153318635
4-carbazol-9-yl-3-isocyano-5-[4-(7-phenyl-7H-indeno[1,2-a]carbazol-12-yl)phenyl]benzonitrile
CID 167403562
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603483
4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 153461944
4-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 158031666
4-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170050483
2-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-isocyanobenzonitrile
CID 161076684
3-[3,5-diphenyl-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-4-isocyanobenzonitrile
CID 140903189
4-[4-[4-(3-cyanophenyl)-3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170664969
9-[2-[4-cyano-3-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604021

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile?
The IUPAC name of 4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile (CID 163449231) is 4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile.
What is the SMILES notation for 4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile?
The canonical SMILES for 4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc(C#N)c(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c2)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile?
The InChIKey is RXGGRXFFWLDIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28N6/c1-54-43-28-32(30-52)27-42(49(43)56-45-20-10-5-15-36(45)37-16-6-11-21-46(37)56)33-23-24-34(31-53)48(29-33)57-47-22-12-8-18-39(47)41-26-25-40-38-17-7-9-19-44(38)55(50(40)51(41)57)35-13-3-2-4-14-35/h2-29H.
What are the key properties of 4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile?
4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile has a molecular weight of 724.83 g/mol, XLogP of 12.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile is sourced from PubChem (CID 163449231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).