9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile

C50H29N5 — CID 140823063

About 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 140823063) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 140823063
• Molecular Formula: C50H29N5
• Molecular Weight: 699.82 g/mol
• Exact Mass: 699.24
• IUPAC Name: 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc3c(cc1n2-c1cccc(-c2cccc(-n4c5ccccc5c5cc(C#N)ccc54)c2)c1)c1ccccc1n3-c1ccccc1
• InChI: InChI=1S/C50H29N5/c1-52-35-22-24-48-42(28-35)44-30-49-43(40-18-6-7-19-45(40)53(49)36-13-3-2-4-14-36)29-50(44)55(48)38-16-10-12-34(27-38)33-11-9-15-37(26-33)54-46-20-8-5-17-39(46)41-25-32(31-51)21-23-47(41)54/h2-30H
• InChIKey: ACHGPZPEKCPPSH-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 42.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.82
LogP ≤ 5	13.07
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 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The IUPAC name of 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 140823063) is 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc3c(cc1n2-c1cccc(-c2cccc(-n4c5ccccc5c5cc(C#N)ccc54)c2)c1)c1ccccc1n3-c1ccccc1.

What is the InChIKey of 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile?

The InChIKey is ACHGPZPEKCPPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c1-52-35-22-24-48-42(28-35)44-30-49-43(40-18-6-7-19-45(40)53(49)36-13-3-2-4-14-36)29-50(44)55(48)38-16-10-12-34(27-38)33-11-9-15-37(26-33)54-46-20-8-5-17-39(46)41-25-32(31-51)21-23-47(41)54/h2-30H.

What are the key properties of 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile?

9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 699.82 g/mol, XLogP of 13.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(2-isocyano-11-phenylindolo[3,2-b]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140823063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).