2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline

C44H32N2OS — CID 59685793

IUPAC2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline
SMILESCOc1ccc(-c2cc(-c3ccccc3)c3cc(Sc4ccc5nc(-c6ccc(C)cc6)cc(-c6ccccc6)c5c4)ccc3n2)cc1
InChIInChI=1S/C44H32N2OS/c1-29-13-15-32(16-14-29)43-27-37(30-9-5-3-6-10-30)39-25-35(21-23-41(39)45-43)48-36-22-24-42-40(26-36)38(31-11-7-4-8-12-31)28-44(46-42)33-17-19-34(47-2)20-18-33/h3-28H,1-2H3
InChIKeyKQVNWCNIFQUBKD-UHFFFAOYSA-N
MW636.82 g/mol
LogP11.92
Rot. Bonds7

About 2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline

2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline (PubChem CID 59685793) has the molecular formula C44H32N2OS and a molecular weight of 636.82 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline
PubChem CID59685793
Molecular FormulaC44H32N2OS
Molecular Weight636.82 g/mol
Exact Mass636.22
IUPAC Name2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline
SMILESCOc1ccc(-c2cc(-c3ccccc3)c3cc(Sc4ccc5nc(-c6ccc(C)cc6)cc(-c6ccccc6)c5c4)ccc3n2)cc1
InChIInChI=1S/C44H32N2OS/c1-29-13-15-32(16-14-29)43-27-37(30-9-5-3-6-10-30)39-25-35(21-23-41(39)45-43)48-36-22-24-42-40(26-36)38(31-11-7-4-8-12-31)28-44(46-42)33-17-19-34(47-2)20-18-33/h3-28H,1-2H3
InChIKeyKQVNWCNIFQUBKD-UHFFFAOYSA-N
XLogP11.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline?
The IUPAC name of 2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline (CID 59685793) is 2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline?
The canonical SMILES for 2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline is COc1ccc(-c2cc(-c3ccccc3)c3cc(Sc4ccc5nc(-c6ccc(C)cc6)cc(-c6ccccc6)c5c4)ccc3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline?
The InChIKey is KQVNWCNIFQUBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2OS/c1-29-13-15-32(16-14-29)43-27-37(30-9-5-3-6-10-30)39-25-35(21-23-41(39)45-43)48-36-22-24-42-40(26-36)38(31-11-7-4-8-12-31)28-44(46-42)33-17-19-34(47-2)20-18-33/h3-28H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline?
2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline has a molecular weight of 636.82 g/mol, XLogP of 11.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-[2-(4-methylphenyl)-4-phenylquinolin-6-yl]sulfanyl-4-phenylquinoline is sourced from PubChem (CID 59685793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).