[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane

C80H63N7OSi3 — CID 174068674

About [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane (PubChem CID 174068674) has the molecular formula C80H63N7OSi3 and a molecular weight of 1222.69 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane
• PubChem CID: 174068674
• Molecular Formula: C80H63N7OSi3
• Molecular Weight: 1222.69 g/mol
• Exact Mass: 1221.44
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane
• SMILES: C[Si](C)(c1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1([Si](C)(C)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1
• InChI: InChI=1S/C80H63N7OSi3/c1-89(2,74-54-67(56-31-11-5-12-32-56)81-77(84-74)58-35-15-7-16-36-58)80(90(3,4)75-55-68(57-33-13-6-14-34-57)82-78(85-75)59-37-17-8-18-38-59)64-45-23-28-51-72(64)88-76-65(80)46-30-52-73(76)91(61-40-19-9-20-41-61,62-42-21-10-22-43-62)63-44-29-39-60(53-63)86-70-49-26-27-50-71(70)87-69-48-25-24-47-66(69)83-79(86)87/h5-55H,1-4H3
• InChIKey: QMZYHLHSIPVNEH-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 83.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1222.69
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane (CID 174068674) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane.

What is the SMILES notation for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane?

The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane is C[Si](C)(c1cc(-c2ccccc2)nc(-c2ccccc2)n1)C1([Si](C)(C)c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1cccc(-n2c3ccccc3n3c4ccccc4nc23)c1.

What is the InChIKey of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane?

The InChIKey is QMZYHLHSIPVNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H63N7OSi3/c1-89(2,74-54-67(56-31-11-5-12-32-56)81-77(84-74)58-35-15-7-16-36-58)80(90(3,4)75-55-68(57-33-13-6-14-34-57)82-78(85-75)59-37-17-8-18-38-59)64-45-23-28-51-72(64)88-76-65(80)46-30-52-73(76)91(61-40-19-9-20-41-61,62-42-21-10-22-43-62)63-44-29-39-60(53-63)86-70-49-26-27-50-71(70)87-69-48-25-24-47-66(69)83-79(86)87/h5-55H,1-4H3.

What are the key properties of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane?

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane has a molecular weight of 1222.69 g/mol, XLogP of 14.76, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[9,9-bis[(2,6-diphenylpyrimidin-4-yl)-dimethylsilyl]xanthen-4-yl]-diphenylsilane is sourced from PubChem (CID 174068674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).