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

C52H50N2Si — CID 168810272

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

N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]ethyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-4-amine (PubChem CID 168810272) has the molecular formula C52H50N2Si and a molecular weight of 731.07 g/mol. Its IUPAC name is N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]ethyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-4-amine.

Molecular Properties

• Compound Name: N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]ethyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-4-amine
• PubChem CID: 168810272
• Molecular Formula: C52H50N2Si
• Molecular Weight: 731.07 g/mol
• Exact Mass: 730.37
• IUPAC Name: N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]ethyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-4-amine
• SMILES: CC(c1ccc(N(c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1)c1ccc(N(c2ccccc2)c2cccc3c2[Si](C)(C)c2ccccc2-3)cc1
• InChI: InChI=1S/C52H50N2Si/c1-38(39-26-32-45(33-27-39)53(43-18-9-5-10-19-43)46-36-30-42(31-37-46)41-16-7-4-8-17-41)40-28-34-47(35-29-40)54(44-20-11-6-12-21-44)50-24-15-23-49-48-22-13-14-25-51(48)55(2,3)52(49)50/h5-6,9-15,18-38,41H,4,7-8,16-17H2,1-3H3
• InChIKey: RSLNJYOVWWMNNU-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.07
LogP ≤ 5	13.63
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-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]ethyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-4-amine?

The IUPAC name of N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]ethyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-4-amine (CID 168810272) is N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]ethyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-4-amine.

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

The canonical SMILES for N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]ethyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-4-amine is CC(c1ccc(N(c2ccccc2)c2ccc(C3CCCCC3)cc2)cc1)c1ccc(N(c2ccccc2)c2cccc3c2[Si](C)(C)c2ccccc2-3)cc1.

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

The InChIKey is RSLNJYOVWWMNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N2Si/c1-38(39-26-32-45(33-27-39)53(43-18-9-5-10-19-43)46-36-30-42(31-37-46)41-16-7-4-8-17-41)40-28-34-47(35-29-40)54(44-20-11-6-12-21-44)50-24-15-23-49-48-22-13-14-25-51(48)55(2,3)52(49)50/h5-6,9-15,18-38,41H,4,7-8,16-17H2,1-3H3.

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

N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]ethyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-4-amine has a molecular weight of 731.07 g/mol, XLogP of 13.63, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[4-(N-(4-cyclohexylphenyl)anilino)phenyl]ethyl]phenyl]-5,5-dimethyl-N-phenylbenzo[b][1]benzosilol-4-amine is sourced from PubChem (CID 168810272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).