1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene

C39H32OS — CID 123164934

IUPAC1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene
SMILESCc1ccc(-c2cccc(Oc3cc(-c4ccc(C)cc4)cc(-c4cc(Sc5ccccc5)ccc4C)c3)c2)cc1
InChIInChI=1S/C39H32OS/c1-27-12-17-30(18-13-27)32-8-7-9-35(23-32)40-36-24-33(31-19-14-28(2)15-20-31)22-34(25-36)39-26-38(21-16-29(39)3)41-37-10-5-4-6-11-37/h4-26H,1-3H3
InChIKeyFLGZHDXUIFBYBN-UHFFFAOYSA-N
MW548.75 g/mol
LogP11.56
Rot. Bonds7

About 1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene

1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene (PubChem CID 123164934) has the molecular formula C39H32OS and a molecular weight of 548.75 g/mol. Its IUPAC name is 1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene
PubChem CID123164934
Molecular FormulaC39H32OS
Molecular Weight548.75 g/mol
Exact Mass548.22
IUPAC Name1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene
SMILESCc1ccc(-c2cccc(Oc3cc(-c4ccc(C)cc4)cc(-c4cc(Sc5ccccc5)ccc4C)c3)c2)cc1
InChIInChI=1S/C39H32OS/c1-27-12-17-30(18-13-27)32-8-7-9-35(23-32)40-36-24-33(31-19-14-28(2)15-20-31)22-34(25-36)39-26-38(21-16-29(39)3)41-37-10-5-4-6-11-37/h4-26H,1-3H3
InChIKeyFLGZHDXUIFBYBN-UHFFFAOYSA-N
XLogP11.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-2-[4-[4-(3-methylphenyl)phenoxy]phenyl]benzene;1-methyl-4-[3-[3-(4-methylphenyl)phenoxy]phenyl]benzene;1-methyl-2-[4-[4-(3-methylphenyl)phenyl]sulfanylphenyl]benzene;1-methyl-3-[4-[3-(4-methylphenyl)phenyl]sulfanylphenyl]benzene;1-methyl-4-[3-[3-(4-methylphenyl)phenyl]sulfanylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfanylphenyl]benzene;1-methyl-3-(3-methylphenyl)sulfanylbenzene;1-methyl-3-(4-methylphenyl)sulfanylbenzene;bis(1-methyl-4-(4-methylphenyl)sulfanylbenzene)
CID 159119776
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184
1-methyl-3-(4-methylphenoxy)benzene;1-methyl-2-[2-(2-methylphenyl)ethyl]benzene;1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 164975954
1-methyl-3-[3-(3-phenoxyphenyl)phenyl]benzene
CID 134391841
1-(2-methylphenyl)-3,5-diphenylbenzene;1-(3-methylphenyl)-3,5-diphenylbenzene;1-(4-methylphenyl)-3,5-diphenylbenzene
CID 163934955
1-methyl-3-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 143856903
1,3-bis(4-methylphenoxy)benzene;1,4-bis(4-methylphenoxy)benzene;methane;1-methyl-4-[4-[4-(4-methylphenoxy)phenoxy]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene;1,3-xylene
CID 161224298
2,6-dimethyl-9-phenanthren-9-yl-10-(3-phenylphenyl)anthracene;9-naphthalen-2-yl-2-phenoxy-10-[2-(4-phenylphenyl)phenyl]anthracene;9-(4-naphthalen-2-ylphenyl)-10-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]anthracene;9-phenanthren-9-yl-2-phenoxy-10-[2-(4-phenylphenyl)phenyl]anthracene;9-phenanthren-9-yl-10-[2-(4-phenylphenyl)phenyl]-2-phenylsulfanylanthracene;9-(6-phenylnaphthalen-2-yl)-10-[10-(2-phenylphenyl)anthracen-9-yl]anthracene;9-(6-phenylnaphthalen-2-yl)-10-[10-(3-phenylphenyl)anthracen-9-yl]anthracene;9-(6-phenylnaphthalen-2-yl)-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 157221361
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
1,4-bis(4-methylphenyl)benzene;1,4-dimethyl-2,5-diphenylbenzene;2,3-dimethyl-1,4-diphenylbenzene;1,2-dimethyl-4-phenoxybenzene;1-methyl-3-(3-methylphenoxy)benzene;1-methyl-3-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-3-[4-(4-methylphenyl)phenyl]benzene
CID 157496457
1-methyl-2-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892346

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene?
The IUPAC name of 1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene (CID 123164934) is 1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene.
What is the SMILES notation for 1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene?
The canonical SMILES for 1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene is Cc1ccc(-c2cccc(Oc3cc(-c4ccc(C)cc4)cc(-c4cc(Sc5ccccc5)ccc4C)c3)c2)cc1.
What is the InChIKey of 1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene?
The InChIKey is FLGZHDXUIFBYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32OS/c1-27-12-17-30(18-13-27)32-8-7-9-35(23-32)40-36-24-33(31-19-14-28(2)15-20-31)22-34(25-36)39-26-38(21-16-29(39)3)41-37-10-5-4-6-11-37/h4-26H,1-3H3.
What are the key properties of 1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene?
1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene has a molecular weight of 548.75 g/mol, XLogP of 11.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-(4-methylphenyl)-5-[3-(4-methylphenyl)phenoxy]phenyl]-4-phenylsulfanylbenzene is sourced from PubChem (CID 123164934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).