N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine

C60H60N2Si — CID 168810623

About N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine

N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine (PubChem CID 168810623) has the molecular formula C60H60N2Si and a molecular weight of 837.24 g/mol. Its IUPAC name is N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine.

Molecular Properties

• Compound Name: N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine
• PubChem CID: 168810623
• Molecular Formula: C60H60N2Si
• Molecular Weight: 837.24 g/mol
• Exact Mass: 836.45
• IUPAC Name: N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccc(N(c6ccccc6)c6ccc(C7CCCCC7)cc6)cc5)C5CC6CC(C5)CC4C6)cc3)cc21
• InChI: InChI=1S/C60H60N2Si/c1-63(2)58-21-13-12-20-56(58)57-35-34-55(41-59(57)63)62(51-18-10-5-11-19-51)54-32-26-47(27-33-54)60(48-37-42-36-43(39-48)40-49(60)38-42)46-24-30-53(31-25-46)61(50-16-8-4-9-17-50)52-28-22-45(23-29-52)44-14-6-3-7-15-44/h4-5,8-13,16-35,41-44,48-49H,3,6-7,14-15,36-40H2,1-2H3
• InChIKey: PWOMLUQJMMDEBS-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.24
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine?

The IUPAC name of N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine (CID 168810623) is N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine.

What is the SMILES notation for N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine?

The canonical SMILES for N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine is C[Si]1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(C4(c5ccc(N(c6ccccc6)c6ccc(C7CCCCC7)cc6)cc5)C5CC6CC(C5)CC4C6)cc3)cc21.

What is the InChIKey of N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine?

The InChIKey is PWOMLUQJMMDEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60N2Si/c1-63(2)58-21-13-12-20-56(58)57-35-34-55(41-59(57)63)62(51-18-10-5-11-19-51)54-32-26-47(27-33-54)60(48-37-42-36-43(39-48)40-49(60)38-42)46-24-30-53(31-25-46)61(50-16-8-4-9-17-50)52-28-22-45(23-29-52)44-14-6-3-7-15-44/h4-5,8-13,16-35,41-44,48-49H,3,6-7,14-15,36-40H2,1-2H3.

What are the key properties of N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine?

N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine has a molecular weight of 837.24 g/mol, XLogP of 15.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]-2-adamantyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-3-amine is sourced from PubChem (CID 168810623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).