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

C27H27NS — CID 10408522

IUPAC2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3-c3ccccc3)cc21
InChIInChI=1S/C27H27NS/c1-4-16-29-19-22-18-27(2,3)28-26-15-14-21(17-25(22)26)24-13-9-8-12-23(24)20-10-6-5-7-11-20/h4-15,17-18,28H,1,16,19H2,2-3H3
InChIKeyBFYFKLDXAJMZEQ-UHFFFAOYSA-N
MW397.59 g/mol
LogP7.53
Rot. Bonds6

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

2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (PubChem CID 10408522) has the molecular formula C27H27NS and a molecular weight of 397.59 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
PubChem CID10408522
Molecular FormulaC27H27NS
Molecular Weight397.59 g/mol
Exact Mass397.19
IUPAC Name2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline
SMILESC=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3-c3ccccc3)cc21
InChIInChI=1S/C27H27NS/c1-4-16-29-19-22-18-27(2,3)28-26-15-14-21(17-25(22)26)24-13-9-8-12-23(24)20-10-6-5-7-11-20/h4-15,17-18,28H,1,16,19H2,2-3H3
InChIKeyBFYFKLDXAJMZEQ-UHFFFAOYSA-N
XLogP7.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline (CID 10408522) is 2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is C=CCSCC1=CC(C)(C)Nc2ccc(-c3ccccc3-c3ccccc3)cc21.
What is the InChIKey of 2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
The InChIKey is BFYFKLDXAJMZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NS/c1-4-16-29-19-22-18-27(2,3)28-26-15-14-21(17-25(22)26)24-13-9-8-12-23(24)20-10-6-5-7-11-20/h4-15,17-18,28H,1,16,19H2,2-3H3.
What are the key properties of 2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline?
2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline has a molecular weight of 397.59 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-phenylphenyl)-4-(prop-2-enylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 10408522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).