4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile

C69H42N6 — CID 161094187

About 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile

4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile (PubChem CID 161094187) has the molecular formula C69H42N6 and a molecular weight of 955.14 g/mol. Its IUPAC name is 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile
• PubChem CID: 161094187
• Molecular Formula: C69H42N6
• Molecular Weight: 955.14 g/mol
• Exact Mass: 954.35
• IUPAC Name: 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c(-c2ccc(-c3ccc(C#N)cc3C)cc2-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1
• InChI: InChI=1S/C69H42N6/c1-43-35-44(42-70)29-32-49(43)45-30-33-54(65(36-45)75-63-28-16-12-24-53(63)59-39-57-51-22-10-14-26-61(51)73(67(57)41-69(59)75)48-19-7-4-8-20-48)55-37-46(71-2)31-34-64(55)74-62-27-15-11-23-52(62)58-38-56-50-21-9-13-25-60(50)72(66(56)40-68(58)74)47-17-5-3-6-18-47/h3-41H,1H3
• InChIKey: GDQZHKSQKVJDCE-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 47.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.14
LogP ≤ 5	18.14
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 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile?

The IUPAC name of 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile (CID 161094187) is 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile.

What is the SMILES notation for 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile?

The canonical SMILES for 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c(-c2ccc(-c3ccc(C#N)cc3C)cc2-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1.

What is the InChIKey of 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile?

The InChIKey is GDQZHKSQKVJDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H42N6/c1-43-35-44(42-70)29-32-49(43)45-30-33-54(65(36-45)75-63-28-16-12-24-53(63)59-39-57-51-22-10-14-26-61(51)73(67(57)41-69(59)75)48-19-7-4-8-20-48)55-37-46(71-2)31-34-64(55)74-62-27-15-11-23-52(62)58-38-56-50-21-9-13-25-60(50)72(66(56)40-68(58)74)47-17-5-3-6-18-47/h3-41H,1H3.

What are the key properties of 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile?

4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile has a molecular weight of 955.14 g/mol, XLogP of 18.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-isocyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 161094187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).