2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile

C75H44N6 — CID 156680308

About 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile

2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile (PubChem CID 156680308) has the molecular formula C75H44N6 and a molecular weight of 1029.22 g/mol. Its IUPAC name is 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile
• PubChem CID: 156680308
• Molecular Formula: C75H44N6
• Molecular Weight: 1029.22 g/mol
• Exact Mass: 1028.36
• IUPAC Name: 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(-n2c3ccccc3c3cc4c(cc32)-c2ccccc2C4(c2ccccc2)c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C75H44N6/c1-77-70-71(81-68-43-23-15-35-56(68)58-44-61-57(45-69(58)81)49-28-8-16-36-60(49)75(61,47-24-4-2-5-25-47)48-26-6-3-7-27-48)59(46-76)72(78-62-37-17-9-29-50(62)51-30-10-18-38-63(51)78)74(80-66-41-21-13-33-54(66)55-34-14-22-42-67(55)80)73(70)79-64-39-19-11-31-52(64)53-32-12-20-40-65(53)79/h2-45H
• InChIKey: HFRGHVDOXFEUCA-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 47.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.22
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile?

The IUPAC name of 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile (CID 156680308) is 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile.

What is the SMILES notation for 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile?

The canonical SMILES for 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccccc3c3cc4c(cc32)-c2ccccc2C4(c2ccccc2)c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile?

The InChIKey is HFRGHVDOXFEUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H44N6/c1-77-70-71(81-68-43-23-15-35-56(68)58-44-61-57(45-69(58)81)49-28-8-16-36-60(49)75(61,47-24-4-2-5-25-47)48-26-6-3-7-27-48)59(46-76)72(78-62-37-17-9-29-50(62)51-30-10-18-38-63(51)78)74(80-66-41-21-13-33-54(66)55-34-14-22-42-67(55)80)73(70)79-64-39-19-11-31-52(64)53-32-12-20-40-65(53)79/h2-45H.

What are the key properties of 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile?

2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile has a molecular weight of 1029.22 g/mol, XLogP of 18.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-tri(carbazol-9-yl)-6-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 156680308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).