[3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate

C34H30Cl2F3NO3SSi — CID 53318307

IUPAC[3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](CCc1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1ccccc1Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30Cl2F3NO3SSi/c1-33(2,3)45(24-12-6-4-7-13-24,25-14-8-5-9-15-25)21-20-27-31(26-16-10-11-17-29(26)36)28-22-23(35)18-19-30(28)40-32(27)43-44(41,42)34(37,38)39/h4-19,22H,20-21H2,1-3H3
InChIKeyFFCXTYWZUHQBQT-UHFFFAOYSA-N
MW688.67 g/mol
LogP9.04
Rot. Bonds8

About [3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate

[3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate (PubChem CID 53318307) has the molecular formula C34H30Cl2F3NO3SSi and a molecular weight of 688.67 g/mol. Its IUPAC name is [3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate
PubChem CID53318307
Molecular FormulaC34H30Cl2F3NO3SSi
Molecular Weight688.67 g/mol
Exact Mass687.10
IUPAC Name[3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](CCc1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1ccccc1Cl)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30Cl2F3NO3SSi/c1-33(2,3)45(24-12-6-4-7-13-24,25-14-8-5-9-15-25)21-20-27-31(26-16-10-11-17-29(26)36)28-22-23(35)18-19-30(28)40-32(27)43-44(41,42)34(37,38)39/h4-19,22H,20-21H2,1-3H3
InChIKeyFFCXTYWZUHQBQT-UHFFFAOYSA-N
XLogP9.04
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.67
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[6-Chloro-4-(2-chlorophenyl)-2-methylsulfonyloxy-3-quinolyl]ethyl methanesulfonate
CID 53318304
Tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]quinolin-3-yl]ethyl]-diphenylsilane
CID 53318305
Tert-butyl-[2-[6-chloro-4-(2-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]-3-quinolyl]ethoxy]-diphenyl-silane
CID 71589859
[3-[2-[Tert-butyl(diphenyl)silyl]oxyethyl]-6-chloro-4-(2-chlorophenyl)-2-quinolyl] trifluoromethanesulfonate
CID 71589874
Trifluoro-methanesulfonic acid 6-chloro-3-cyano-8-fluoro-4-phenyl-quinolin-2-yl ester
CID 86683051
[3-(8-Chloro-2-methylquinolin-4-yl)phenyl] trifluoromethanesulfonate
CID 87610701
7-Chloro-1,2,3,4-tetrahydroacridin-9-yl trifluoromethanesulfonate
CID 101884661
[2-(2-Chloro-6-methylphenyl)quinolin-6-yl] trifluoromethanesulfonate
CID 142825545
Trifluoromethanesulfonic acid 1-(2-chlorophenyl)isoquinoline-3-yl ester
CID 10927190

Frequently Asked Questions

What is the IUPAC name of [3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate (CID 53318307) is [3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate is CC(C)(C)[Si](CCc1c(OS(=O)(=O)C(F)(F)F)nc2ccc(Cl)cc2c1-c1ccccc1Cl)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is FFCXTYWZUHQBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2F3NO3SSi/c1-33(2,3)45(24-12-6-4-7-13-24,25-14-8-5-9-15-25)21-20-27-31(26-16-10-11-17-29(26)36)28-22-23(35)18-19-30(28)40-32(27)43-44(41,42)34(37,38)39/h4-19,22H,20-21H2,1-3H3.
What are the key properties of [3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate?
[3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 688.67 g/mol, XLogP of 9.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[tert-butyl(diphenyl)silyl]ethyl]-6-chloro-4-(2-chlorophenyl)quinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 53318307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).