2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile

C45H27N5 — CID 162506202

IUPAC2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile
SMILES[C-]#[N+]c1c(C)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H27N5/c1-28-35(27-46)43(48-36-21-9-3-15-29(36)30-16-4-10-22-37(30)48)45(50-40-25-13-7-19-33(40)34-20-8-14-26-41(34)50)44(42(28)47-2)49-38-23-11-5-17-31(38)32-18-6-12-24-39(32)49/h3-26H,1H3
InChIKeyKHBWQKACRAIOSW-UHFFFAOYSA-N
MW637.75 g/mol
LogP11.71
Rot. Bonds3

About 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile

2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile (PubChem CID 162506202) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile.

Molecular Properties

Compound Name2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile
PubChem CID162506202
Molecular FormulaC45H27N5
Molecular Weight637.75 g/mol
Exact Mass637.23
IUPAC Name2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile
SMILES[C-]#[N+]c1c(C)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H27N5/c1-28-35(27-46)43(48-36-21-9-3-15-29(36)30-16-4-10-22-37(30)48)45(50-40-25-13-7-19-33(40)34-20-8-14-26-41(34)50)44(42(28)47-2)49-38-23-11-5-17-31(38)32-18-6-12-24-39(32)49/h3-26H,1H3
InChIKeyKHBWQKACRAIOSW-UHFFFAOYSA-N
XLogP11.71
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162486153
2,5-di(carbazol-9-yl)-6-isocyano-3,4-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile;4,5-di(carbazol-9-yl)-2-isocyano-3,6-bis(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 163788156
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 162486149
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-phenylcarbazol-3-yl)benzonitrile
CID 165007791
2-([1]benzofuro[2,3-b]carbazol-7-yl)-3,4,5-tri(carbazol-9-yl)-6-isocyanobenzonitrile
CID 156680348
2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 162486195
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680200
2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680149
1,2,4,6-tetra(carbazol-9-yl)-5-isocyanopyridin-1-ium-3-carbonitrile
CID 166569820
2-([1]benzofuro[3,2-b]carbazol-11-yl)-3,4,5-tris(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile
CID 156680402

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile?
The IUPAC name of 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile (CID 162506202) is 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile.
What is the SMILES notation for 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile?
The canonical SMILES for 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile is [C-]#[N+]c1c(C)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile?
The InChIKey is KHBWQKACRAIOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c1-28-35(27-46)43(48-36-21-9-3-15-29(36)30-16-4-10-22-37(30)48)45(50-40-25-13-7-19-33(40)34-20-8-14-26-41(34)50)44(42(28)47-2)49-38-23-11-5-17-31(38)32-18-6-12-24-39(32)49/h3-26H,1H3.
What are the key properties of 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile?
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile has a molecular weight of 637.75 g/mol, XLogP of 11.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile is sourced from PubChem (CID 162506202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).