2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline

C32H31NS — CID 10367062

IUPAC2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline
SMILESCC1(C)C=C(CSCCc2ccccc2)c2cc(-c3ccccc3-c3ccccc3)ccc2N1
InChIInChI=1S/C32H31NS/c1-32(2)22-27(23-34-20-19-24-11-5-3-6-12-24)30-21-26(17-18-31(30)33-32)29-16-10-9-15-28(29)25-13-7-4-8-14-25/h3-18,21-22,33H,19-20,23H2,1-2H3
InChIKeyNZZCAQIAPJZFJF-UHFFFAOYSA-N
MW461.67 g/mol
LogP8.58
Rot. Bonds7

About 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline

2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline (PubChem CID 10367062) has the molecular formula C32H31NS and a molecular weight of 461.67 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline
PubChem CID10367062
Molecular FormulaC32H31NS
Molecular Weight461.67 g/mol
Exact Mass461.22
IUPAC Name2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline
SMILESCC1(C)C=C(CSCCc2ccccc2)c2cc(-c3ccccc3-c3ccccc3)ccc2N1
InChIInChI=1S/C32H31NS/c1-32(2)22-27(23-34-20-19-24-11-5-3-6-12-24)30-21-26(17-18-31(30)33-32)29-16-10-9-15-28(29)25-13-7-4-8-14-25/h3-18,21-22,33H,19-20,23H2,1-2H3
InChIKeyNZZCAQIAPJZFJF-UHFFFAOYSA-N
XLogP8.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline?
The IUPAC name of 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline (CID 10367062) is 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline.
What is the SMILES notation for 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline?
The canonical SMILES for 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline is CC1(C)C=C(CSCCc2ccccc2)c2cc(-c3ccccc3-c3ccccc3)ccc2N1.
What is the InChIKey of 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline?
The InChIKey is NZZCAQIAPJZFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NS/c1-32(2)22-27(23-34-20-19-24-11-5-3-6-12-24)30-21-26(17-18-31(30)33-32)29-16-10-9-15-28(29)25-13-7-4-8-14-25/h3-18,21-22,33H,19-20,23H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline?
2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline has a molecular weight of 461.67 g/mol, XLogP of 8.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline is sourced from PubChem (CID 10367062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).