3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile

C60H38N6 — CID 140803084

About 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile

3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile (PubChem CID 140803084) has the molecular formula C60H38N6 and a molecular weight of 843.01 g/mol. Its IUPAC name is 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile.

Molecular Properties

• Compound Name: 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile
• PubChem CID: 140803084
• Molecular Formula: C60H38N6
• Molecular Weight: 843.01 g/mol
• Exact Mass: 842.32
• IUPAC Name: 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile
• SMILES: [C-]#[N+]c1cccc(N(c2ccc3c(c2)n(-c2ccccc2)c2c4ccc(N(c5cccc(C#N)c5)c5cccc6ccccc56)cc4n(-c4ccccc4)c32)c2cccc3ccccc23)c1
• InChI: InChI=1S/C60H38N6/c1-62-44-21-15-27-48(37-44)64(56-31-14-20-43-18-9-11-29-52(43)56)50-33-35-54-58(39-50)66(46-24-6-3-7-25-46)59-53-34-32-49(38-57(53)65(60(54)59)45-22-4-2-5-23-45)63(47-26-12-16-41(36-47)40-61)55-30-13-19-42-17-8-10-28-51(42)55/h2-39H
• InChIKey: KUXOGNBCQFZZJR-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 44.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.01
LogP ≤ 5	16.40
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 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile?

The IUPAC name of 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile (CID 140803084) is 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile.

What is the SMILES notation for 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile?

The canonical SMILES for 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile is [C-]#[N+]c1cccc(N(c2ccc3c(c2)n(-c2ccccc2)c2c4ccc(N(c5cccc(C#N)c5)c5cccc6ccccc56)cc4n(-c4ccccc4)c32)c2cccc3ccccc23)c1.

What is the InChIKey of 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile?

The InChIKey is KUXOGNBCQFZZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N6/c1-62-44-21-15-27-48(37-44)64(56-31-14-20-43-18-9-11-29-52(43)56)50-33-35-54-58(39-50)66(46-24-6-3-7-25-46)59-53-34-32-49(38-57(53)65(60(54)59)45-22-4-2-5-23-45)63(47-26-12-16-41(36-47)40-61)55-30-13-19-42-17-8-10-28-51(42)55/h2-39H.

What are the key properties of 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile?

3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile has a molecular weight of 843.01 g/mol, XLogP of 16.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-isocyano-N-naphthalen-1-ylanilino)-5,10-diphenylindolo[3,2-b]indol-7-yl]-naphthalen-1-ylamino]benzonitrile is sourced from PubChem (CID 140803084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).