6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine

C64H46N2Si — CID 123608620

About 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine

6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine (PubChem CID 123608620) has the molecular formula C64H46N2Si and a molecular weight of 871.17 g/mol. Its IUPAC name is 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine
• PubChem CID: 123608620
• Molecular Formula: C64H46N2Si
• Molecular Weight: 871.17 g/mol
• Exact Mass: 870.34
• IUPAC Name: 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine
• SMILES: C[Si]1(C)c2ccccc2-c2cccc(N(c3ccccc3)c3ccc4ccc5c(N(c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccc7ccccc7c6)ccc6ccc3c4c65)c21
• InChI: InChI=1S/C64H46N2Si/c1-67(2)61-28-15-14-25-54(61)55-26-16-27-60(64(55)67)66(51-23-10-5-11-24-51)59-38-33-47-30-35-56-58(37-32-46-31-36-57(59)63(47)62(46)56)65(52-34-29-45-21-12-13-22-48(45)40-52)53-41-49(43-17-6-3-7-18-43)39-50(42-53)44-19-8-4-9-20-44/h3-42H,1-2H3
• InChIKey: AIVZNSWNBJJXSJ-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.17
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine?

The IUPAC name of 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine (CID 123608620) is 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine.

What is the SMILES notation for 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine?

The canonical SMILES for 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine is C[Si]1(C)c2ccccc2-c2cccc(N(c3ccccc3)c3ccc4ccc5c(N(c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccc7ccccc7c6)ccc6ccc3c4c65)c21.

What is the InChIKey of 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine?

The InChIKey is AIVZNSWNBJJXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N2Si/c1-67(2)61-28-15-14-25-54(61)55-26-16-27-60(64(55)67)66(51-23-10-5-11-24-51)59-38-33-47-30-35-56-58(37-32-46-31-36-57(59)63(47)62(46)56)65(52-34-29-45-21-12-13-22-48(45)40-52)53-41-49(43-17-6-3-7-18-43)39-50(42-53)44-19-8-4-9-20-44/h3-42H,1-2H3.

What are the key properties of 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine?

6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine has a molecular weight of 871.17 g/mol, XLogP of 16.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(5,5-dimethylbenzo[b][1]benzosilol-4-yl)-1-N-(3,5-diphenylphenyl)-1-N-naphthalen-2-yl-6-N-phenylpyrene-1,6-diamine is sourced from PubChem (CID 123608620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).