N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C49H38N2Si — CID 140711993

About N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 140711993) has the molecular formula C49H38N2Si and a molecular weight of 682.94 g/mol. Its IUPAC name is N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 140711993
• Molecular Formula: C49H38N2Si
• Molecular Weight: 682.94 g/mol
• Exact Mass: 682.28
• IUPAC Name: N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• SMILES: C[Si]1(C)c2cnccc2-c2ccc(-c3cccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)c3)cc21
• InChI: InChI=1S/C49H38N2Si/c1-52(2)48-33-42(22-29-46(48)47-30-31-50-34-49(47)52)41-15-9-14-40(32-41)39-20-27-45(28-21-39)51(43-23-16-37(17-24-43)35-10-5-3-6-11-35)44-25-18-38(19-26-44)36-12-7-4-8-13-36/h3-34H,1-2H3
• InChIKey: NVKZCOHAUYFIIO-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 16.13 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.94
LogP ≤ 5	12.02
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-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 140711993) is N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is C[Si]1(C)c2cnccc2-c2ccc(-c3cccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)c3)cc21.

What is the InChIKey of N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is NVKZCOHAUYFIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N2Si/c1-52(2)48-33-42(22-29-46(48)47-30-31-50-34-49(47)52)41-15-9-14-40(32-41)39-20-27-45(28-21-39)51(43-23-16-37(17-24-43)35-10-5-3-6-11-35)44-25-18-38(19-26-44)36-12-7-4-8-13-36/h3-34H,1-2H3.

What are the key properties of N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 682.94 g/mol, XLogP of 12.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(9,9-dimethyl-[1]benzosilolo[2,3-c]pyridin-7-yl)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 140711993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).