6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile

C50H29N5Si — CID 158809801

About 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile

6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile (PubChem CID 158809801) has the molecular formula C50H29N5Si and a molecular weight of 727.90 g/mol. Its IUPAC name is 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile
• PubChem CID: 158809801
• Molecular Formula: C50H29N5Si
• Molecular Weight: 727.90 g/mol
• Exact Mass: 727.22
• IUPAC Name: 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)-c1ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)cc1[SiH2]2
• InChI: InChI=1S/C50H29N5Si/c1-52-31-16-22-45-40(26-31)39-25-30(29-51)15-21-44(39)54(45)33-18-24-47-41(27-33)36-19-17-34(28-48(36)56-47)55-42-13-7-5-11-35(42)37-20-23-46-49(50(37)55)38-12-6-8-14-43(38)53(46)32-9-3-2-4-10-32/h2-28H,56H2
• InChIKey: XNWWIZVESIVJKH-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 42.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.90
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile?

The IUPAC name of 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile (CID 158809801) is 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile?

The canonical SMILES for 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)-c1ccc(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)cc1[SiH2]2.

What is the InChIKey of 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile?

The InChIKey is XNWWIZVESIVJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5Si/c1-52-31-16-22-45-40(26-31)39-25-30(29-51)15-21-44(39)54(45)33-18-24-47-41(27-33)36-19-17-34(28-48(36)56-47)55-42-13-7-5-11-35(42)37-20-23-46-49(50(37)55)38-12-6-8-14-43(38)53(46)32-9-3-2-4-10-32/h2-28H,56H2.

What are the key properties of 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile?

6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile has a molecular weight of 727.90 g/mol, XLogP of 10.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-isocyano-9-[3-(5-phenylindolo[3,2-c]carbazol-12-yl)-5H-benzo[b][1]benzosilol-8-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 158809801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).