3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile

C54H33N5 — CID 123940722

About 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile

3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile (PubChem CID 123940722) has the molecular formula C54H33N5 and a molecular weight of 751.89 g/mol. Its IUPAC name is 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile.

Molecular Properties

• Compound Name: 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile
• PubChem CID: 123940722
• Molecular Formula: C54H33N5
• Molecular Weight: 751.89 g/mol
• Exact Mass: 751.27
• IUPAC Name: 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1c(-c3cccc(N(c4ccccc4)c4cccc5ccccc45)c3)cc3c4cc(C#N)ccc4n(-c4ccccc4)c3c1n2-c1ccccc1
• InChI: InChI=1S/C54H33N5/c1-56-39-28-30-51-48(33-39)52-45(38-17-13-24-43(32-38)57(40-18-5-2-6-19-40)49-26-14-16-37-15-11-12-25-44(37)49)34-47-46-31-36(35-55)27-29-50(46)58(41-20-7-3-8-21-41)53(47)54(52)59(51)42-22-9-4-10-23-42/h2-34H
• InChIKey: KQOLWTWCQHAPRA-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 41.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.89
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile?

The IUPAC name of 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile (CID 123940722) is 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile.

What is the SMILES notation for 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile?

The canonical SMILES for 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1c(-c3cccc(N(c4ccccc4)c4cccc5ccccc45)c3)cc3c4cc(C#N)ccc4n(-c4ccccc4)c3c1n2-c1ccccc1.

What is the InChIKey of 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile?

The InChIKey is KQOLWTWCQHAPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N5/c1-56-39-28-30-51-48(33-39)52-45(38-17-13-24-43(32-38)57(40-18-5-2-6-19-40)49-26-14-16-37-15-11-12-25-44(37)49)34-47-46-31-36(35-55)27-29-50(46)58(41-20-7-3-8-21-41)53(47)54(52)59(51)42-22-9-4-10-23-42/h2-34H.

What are the key properties of 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile?

3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile has a molecular weight of 751.89 g/mol, XLogP of 14.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-5-[3-(N-naphthalen-1-ylanilino)phenyl]-11,12-diphenylindolo[2,3-a]carbazole-8-carbonitrile is sourced from PubChem (CID 123940722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).