2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile

C80H46N8 — CID 153461983

About 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile

2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile (PubChem CID 153461983) has the molecular formula C80H46N8 and a molecular weight of 1119.30 g/mol. Its IUPAC name is 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile
• PubChem CID: 153461983
• Molecular Formula: C80H46N8
• Molecular Weight: 1119.30 g/mol
• Exact Mass: 1118.38
• IUPAC Name: 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3cc4c5ccccc5n(-c5ccccc5)c4cc3c3cccc(-n4c5ccccc5c5ccccc54)c32)c(C#N)cc1-n1c2cc3c4ccccc4n(-c4ccccc4)c3cc2c2cccc(-n3c4ccccc4c4ccccc43)c21
• InChI: InChI=1S/C80H46N8/c1-82-64-47-73(87-76-43-60-56-30-12-14-34-65(56)83(50-22-4-2-5-23-50)74(60)45-62(76)58-32-20-40-71(79(58)87)85-67-36-16-8-26-52(67)53-27-9-17-37-68(53)85)49(48-81)42-78(64)88-77-44-61-57-31-13-15-35-66(57)84(51-24-6-3-7-25-51)75(61)46-63(77)59-33-21-41-72(80(59)88)86-69-38-18-10-28-54(69)55-29-11-19-39-70(55)86/h2-47H
• InChIKey: VDSLCWBIJHXPGS-UHFFFAOYSA-N
• XLogP: 20.69
• TPSA: 57.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.30
LogP ≤ 5	20.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile?

The IUPAC name of 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile (CID 153461983) is 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile.

What is the SMILES notation for 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile?

The canonical SMILES for 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3cc4c5ccccc5n(-c5ccccc5)c4cc3c3cccc(-n4c5ccccc5c5ccccc54)c32)c(C#N)cc1-n1c2cc3c4ccccc4n(-c4ccccc4)c3cc2c2cccc(-n3c4ccccc4c4ccccc43)c21.

What is the InChIKey of 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile?

The InChIKey is VDSLCWBIJHXPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H46N8/c1-82-64-47-73(87-76-43-60-56-30-12-14-34-65(56)83(50-22-4-2-5-23-50)74(60)45-62(76)58-32-20-40-71(79(58)87)85-67-36-16-8-26-52(67)53-27-9-17-37-68(53)85)49(48-81)42-78(64)88-77-44-61-57-31-13-15-35-66(57)84(51-24-6-3-7-25-51)75(61)46-63(77)59-33-21-41-72(80(59)88)86-69-38-18-10-28-54(69)55-29-11-19-39-70(55)86/h2-47H.

What are the key properties of 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile?

2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile has a molecular weight of 1119.30 g/mol, XLogP of 20.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(4-carbazol-9-yl-11-phenylindolo[3,2-b]carbazol-5-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153461983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).