tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane

C40H35Cl2F2NOSi — CID 53318305

About tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane

tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane (PubChem CID 53318305) has the molecular formula C40H35Cl2F2NOSi and a molecular weight of 682.71 g/mol. Its IUPAC name is tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane.

Molecular Properties

• Compound Name: tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane
• PubChem CID: 53318305
• Molecular Formula: C40H35Cl2F2NOSi
• Molecular Weight: 682.71 g/mol
• Exact Mass: 681.18
• IUPAC Name: tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane
• SMILES: CC(C)(C)[Si](CCc1c(OCc2c(F)cccc2F)nc2ccc(Cl)cc2c1-c1ccccc1Cl)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H35Cl2F2NOSi/c1-40(2,3)47(28-13-6-4-7-14-28,29-15-8-5-9-16-29)24-23-31-38(30-17-10-11-18-34(30)42)32-25-27(41)21-22-37(32)45-39(31)46-26-33-35(43)19-12-20-36(33)44/h4-22,25H,23-24,26H2,1-3H3
• InChIKey: HEFKJCMMGJUBJT-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.71
LogP ≤ 5	10.67
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 tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane?

The IUPAC name of tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane (CID 53318305) is tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane.

What is the SMILES notation for tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane?

The canonical SMILES for tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane is CC(C)(C)[Si](CCc1c(OCc2c(F)cccc2F)nc2ccc(Cl)cc2c1-c1ccccc1Cl)(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane?

The InChIKey is HEFKJCMMGJUBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35Cl2F2NOSi/c1-40(2,3)47(28-13-6-4-7-14-28,29-15-8-5-9-16-29)24-23-31-38(30-17-10-11-18-34(30)42)32-25-27(41)21-22-37(32)45-39(31)46-26-33-35(43)19-12-20-36(33)44/h4-22,25H,23-24,26H2,1-3H3.

What are the key properties of tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane?

tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane has a molecular weight of 682.71 g/mol, XLogP of 10.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane is sourced from PubChem (CID 53318305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).