[3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium

C38H31OS2+ — CID 154485672

IUPAC[3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium
SMILESCOc1cc([S+](c2ccc(-c3ccccc3)cc2)c2ccccc2C)ccc1Sc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H31OS2/c1-28-11-9-10-16-38(28)41(34-23-19-32(20-24-34)30-14-7-4-8-15-30)35-25-26-37(36(27-35)39-2)40-33-21-17-31(18-22-33)29-12-5-3-6-13-29/h3-27H,1-2H3/q+1
InChIKeyRHVVNPOQVDLPMZ-UHFFFAOYSA-N
MW567.80 g/mol
LogP10.58
Rot. Bonds8

About [3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium

[3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium (PubChem CID 154485672) has the molecular formula C38H31OS2+ and a molecular weight of 567.80 g/mol. Its IUPAC name is [3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium.

Molecular Properties

Compound Name[3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium
PubChem CID154485672
Molecular FormulaC38H31OS2+
Molecular Weight567.80 g/mol
Exact Mass567.18
IUPAC Name[3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium
SMILESCOc1cc([S+](c2ccc(-c3ccccc3)cc2)c2ccccc2C)ccc1Sc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H31OS2/c1-28-11-9-10-16-38(28)41(34-23-19-32(20-24-34)30-14-7-4-8-15-30)35-25-26-37(36(27-35)39-2)40-33-21-17-31(18-22-33)29-12-5-3-6-13-29/h3-27H,1-2H3/q+1
InChIKeyRHVVNPOQVDLPMZ-UHFFFAOYSA-N
XLogP10.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.80
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl)-[3-methyl-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium;phenyl-(4-phenylphenyl)-[4-(4-phenylphenyl)sulfanylphenyl]sulfanium
CID 160622812
(3-methoxyphenyl)-[2-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(4-phenylphenyl)sulfanium
CID 147710735
bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfanyl-4,5-dimethoxyphenyl]sulfanium
CID 166590275
bis(4-fluorophenyl)-(4-phenylsulfanylphenyl)sulfanium;bis(4-hydroxyphenyl)-(4-phenylsulfanylphenyl)sulfanium;(2-chlorophenyl)-(3-chloro-4-phenylsulfanylphenyl)-phenylsulfanium;diphenyl-(4-phenylsulfanylphenyl)sulfanium;bis((2-methylphenyl)-(3-methyl-4-phenylsulfanylphenyl)-phenylsulfanium)
CID 158992949
[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-bis(4-methylphenyl)sulfanium
CID 143426165
1,5-dimethoxy-2-methyl-4-phenylsulfanylbenzene
CID 10515507
diphenyl-[4-(4-phenylsulfanylphenyl)phenyl]sulfanium
CID 140741745
bis(4-diphenylsulfoniophenyl)-phenylsulfanium;diphenyl-[4-[phenyl-(4-phenylsulfanylphenyl)sulfonio]phenyl]sulfanium;(4-diphenylsulfoniophenyl)-diphenylsulfanium;[4-(4-diphenylsulfoniophenyl)phenyl]-diphenylsulfanium
CID 158008394
(4-fluorophenyl)-(2-methylphenyl)-phenylsulfanium
CID 59733796
hexafluoroarsenic(1-);(2-methylphenyl)-diphenylsulfanium
CID 23133107
[4-(7-acetyl-9,9-dimethylfluoren-2-yl)sulfanyl-3-methoxyphenyl]-(9,9-dimethylfluoren-2-yl)-(2-methoxyphenyl)sulfanium
CID 156683379
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-methylbenzene
CID 18738952

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium?
The IUPAC name of [3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium (CID 154485672) is [3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium.
What is the SMILES notation for [3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium?
The canonical SMILES for [3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium is COc1cc([S+](c2ccc(-c3ccccc3)cc2)c2ccccc2C)ccc1Sc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium?
The InChIKey is RHVVNPOQVDLPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31OS2/c1-28-11-9-10-16-38(28)41(34-23-19-32(20-24-34)30-14-7-4-8-15-30)35-25-26-37(36(27-35)39-2)40-33-21-17-31(18-22-33)29-12-5-3-6-13-29/h3-27H,1-2H3/q+1.
What are the key properties of [3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium?
[3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium has a molecular weight of 567.80 g/mol, XLogP of 10.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(4-phenylphenyl)sulfanylphenyl]-(2-methylphenyl)-(4-phenylphenyl)sulfanium is sourced from PubChem (CID 154485672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).