5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile

C36H20N4 — CID 153462373

IUPAC5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccc4ccccc4c32)cc(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C36H20N4/c1-38-31-21-25(39-32-15-7-6-14-29(32)30-19-18-23-10-2-3-11-26(23)36(30)39)20-24(22-37)35(31)40-33-16-8-4-12-27(33)28-13-5-9-17-34(28)40/h2-21H
InChIKeyVJDZHGKUTWEOIB-UHFFFAOYSA-N
MW508.58 g/mol
LogP9.46
Rot. Bonds2

About 5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile

5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile (PubChem CID 153462373) has the molecular formula C36H20N4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile.

Molecular Properties

Compound Name5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile
PubChem CID153462373
Molecular FormulaC36H20N4
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC Name5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3ccc4ccccc4c32)cc(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C36H20N4/c1-38-31-21-25(39-32-15-7-6-14-29(32)30-19-18-23-10-2-3-11-26(23)36(30)39)20-24(22-37)35(31)40-33-16-8-4-12-27(33)28-13-5-9-17-34(28)40/h2-21H
InChIKeyVJDZHGKUTWEOIB-UHFFFAOYSA-N
XLogP9.46
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-2-carbazol-9-yl-3-isocyanobenzonitrile
CID 153462564
5-benzo[a]carbazol-11-yl-2-carbazol-9-ylbenzonitrile
CID 166027892
4,5-bis(benzo[a]carbazol-11-yl)benzene-1,2-dicarbonitrile
CID 121324505
5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 153462582
2,5-bis(benzo[c]carbazol-7-yl)benzene-1,3-dicarbonitrile
CID 121328874
2,5-bis(benzo[a]carbazol-11-yl)-4,6-di(carbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167257765
4-isocyano-2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 153461944
7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile
CID 170670745
2-benzo[a]carbazol-11-ylbenzene-1,4-dicarbonitrile
CID 121329049
4-carbazol-9-yl-3-[4-cyano-3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-isocyanobenzonitrile
CID 163449231
4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 153462523
2-[3-[9-(2-cyano-6-isocyanophenyl)carbazol-3-yl]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140720967

Frequently Asked Questions

What is the IUPAC name of 5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile?
The IUPAC name of 5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile (CID 153462373) is 5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile.
What is the SMILES notation for 5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile?
The canonical SMILES for 5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3ccc4ccccc4c32)cc(C#N)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile?
The InChIKey is VJDZHGKUTWEOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4/c1-38-31-21-25(39-32-15-7-6-14-29(32)30-19-18-23-10-2-3-11-26(23)36(30)39)20-24(22-37)35(31)40-33-16-8-4-12-27(33)28-13-5-9-17-34(28)40/h2-21H.
What are the key properties of 5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile?
5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile has a molecular weight of 508.58 g/mol, XLogP of 9.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzo[a]carbazol-11-yl-2-carbazol-9-yl-3-isocyanobenzonitrile is sourced from PubChem (CID 153462373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).