trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane

C79H58Si — CID 59391113

About trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane

trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane (PubChem CID 59391113) has the molecular formula C79H58Si and a molecular weight of 1035.42 g/mol. Its IUPAC name is trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane.

Molecular Properties

• Compound Name: trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane
• PubChem CID: 59391113
• Molecular Formula: C79H58Si
• Molecular Weight: 1035.42 g/mol
• Exact Mass: 1034.43
• IUPAC Name: trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane
• SMILES: C[Si](C)(C)c1ccc(-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccc4c(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5ccc2c3c54)cc1
• InChI: InChI=1S/C79H58Si/c1-80(2,3)69-36-34-59(35-37-69)74-51-75(66-45-60(53-22-10-4-11-23-53)42-61(46-66)54-24-12-5-13-25-54)71-40-41-73-77(68-49-64(57-30-18-8-19-31-57)44-65(50-68)58-32-20-9-21-33-58)52-76(72-39-38-70(74)78(71)79(72)73)67-47-62(55-26-14-6-15-27-55)43-63(48-67)56-28-16-7-17-29-56/h4-52H,1-3H3
• InChIKey: CIEUQLQJXNNBEQ-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.42
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane?

The IUPAC name of trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane (CID 59391113) is trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane.

What is the SMILES notation for trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane?

The canonical SMILES for trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane is C[Si](C)(C)c1ccc(-c2cc(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccc4c(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5ccc2c3c54)cc1.

What is the InChIKey of trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane?

The InChIKey is CIEUQLQJXNNBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H58Si/c1-80(2,3)69-36-34-59(35-37-69)74-51-75(66-45-60(53-22-10-4-11-23-53)42-61(46-66)54-24-12-5-13-25-54)71-40-41-73-77(68-49-64(57-30-18-8-19-31-57)44-65(50-68)58-32-20-9-21-33-58)52-76(72-39-38-70(74)78(71)79(72)73)67-47-62(55-26-14-6-15-27-55)43-63(48-67)56-28-16-7-17-29-56/h4-52H,1-3H3.

What are the key properties of trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane?

trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane has a molecular weight of 1035.42 g/mol, XLogP of 21.80, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[4-[3,6,8-tris(3,5-diphenylphenyl)pyren-1-yl]phenyl]silane is sourced from PubChem (CID 59391113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).