N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline

C60H45NSi2 — CID 155655782

About N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline

N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline (PubChem CID 155655782) has the molecular formula C60H45NSi2 and a molecular weight of 836.20 g/mol. Its IUPAC name is N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline
• PubChem CID: 155655782
• Molecular Formula: C60H45NSi2
• Molecular Weight: 836.20 g/mol
• Exact Mass: 835.31
• IUPAC Name: N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline
• SMILES: c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3ccc(Nc4ccc(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc#1
• InChI: InChI=1S/C60H45NSi2/c1-7-19-53(20-8-1)62(54-21-9-2-10-22-54,55-23-11-3-12-24-55)59-43-35-49(36-44-59)47-31-39-51(40-32-47)61-52-41-33-48(34-42-52)50-37-45-60(46-38-50)63(56-25-13-4-14-26-56,57-27-15-5-16-28-57)58-29-17-6-18-30-58/h1-5,7-17,19-46,61H
• InChIKey: NQFIMMFIIZAQAO-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.20
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline?

The IUPAC name of N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline (CID 155655782) is N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline.

What is the SMILES notation for N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline?

The canonical SMILES for N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline is c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(-c3ccc(Nc4ccc(-c5ccc([Si](c6ccccc6)(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc#1.

What is the InChIKey of N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline?

The InChIKey is NQFIMMFIIZAQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45NSi2/c1-7-19-53(20-8-1)62(54-21-9-2-10-22-54,55-23-11-3-12-24-55)59-43-35-49(36-44-59)47-31-39-51(40-32-47)61-52-41-33-48(34-42-52)50-37-45-60(46-38-50)63(56-25-13-4-14-26-56,57-27-15-5-16-28-57)58-29-17-6-18-30-58/h1-5,7-17,19-46,61H.

What are the key properties of N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline?

N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline has a molecular weight of 836.20 g/mol, XLogP of 9.12, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[cyclohexa-1,5-dien-3-yn-1-yl(diphenyl)silyl]phenyl]phenyl]-4-(4-triphenylsilylphenyl)aniline is sourced from PubChem (CID 155655782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).