[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane

C47H40N4SSi2 — CID 140937518

About [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane

[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane (PubChem CID 140937518) has the molecular formula C47H40N4SSi2 and a molecular weight of 749.10 g/mol. Its IUPAC name is [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane.

Molecular Properties

• Compound Name: [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane
• PubChem CID: 140937518
• Molecular Formula: C47H40N4SSi2
• Molecular Weight: 749.10 g/mol
• Exact Mass: 748.25
• IUPAC Name: [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane
• SMILES: CC1(C)c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccnc(-n4c5ccccc5n5c6ccccc6nc45)c3)c2Sc2ccccc2[Si]1(C)C
• InChI: InChI=1S/C47H40N4SSi2/c1-47(2)36-22-17-29-43(45(36)52-41-27-15-16-28-42(41)53(47,3)4)54(33-18-7-5-8-19-33,34-20-9-6-10-21-34)35-30-31-48-44(32-35)51-40-26-14-13-25-39(40)50-38-24-12-11-23-37(38)49-46(50)51/h5-32H,1-4H3
• InChIKey: OEGVEUPOZNSSGG-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.10
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane?

The IUPAC name of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane (CID 140937518) is [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane.

What is the SMILES notation for [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane?

The canonical SMILES for [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane is CC1(C)c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccnc(-n4c5ccccc5n5c6ccccc6nc45)c3)c2Sc2ccccc2[Si]1(C)C.

What is the InChIKey of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane?

The InChIKey is OEGVEUPOZNSSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N4SSi2/c1-47(2)36-22-17-29-43(45(36)52-41-27-15-16-28-42(41)53(47,3)4)54(33-18-7-5-8-19-33,34-20-9-6-10-21-34)35-30-31-48-44(32-35)51-40-26-14-13-25-39(40)50-38-24-12-11-23-37(38)49-46(50)51/h5-32H,1-4H3.

What are the key properties of [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane?

[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane has a molecular weight of 749.10 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-pyridinyl]-diphenyl-(5,5,6,6-tetramethylbenzo[b][1,5]benzothiasilepin-10-yl)silane is sourced from PubChem (CID 140937518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).