bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium

C40H36O3S3+2 — CID 159907768

IUPACbis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium
SMILESCOc1ccc([S+](c2ccc(C)cc2)c2ccc(Sc3ccc([S+](c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H36O3S3/c1-29-5-17-35(18-6-29)45(36-19-7-30(41-2)8-20-36)39-25-13-33(14-26-39)44-34-15-27-40(28-16-34)46(37-21-9-31(42-3)10-22-37)38-23-11-32(43-4)12-24-38/h5-28H,1-4H3/q+2
InChIKeyLYUXXLPEKNNKKD-UHFFFAOYSA-N
MW660.93 g/mol
LogP10.36
Rot. Bonds11

About bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium

bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium (PubChem CID 159907768) has the molecular formula C40H36O3S3+2 and a molecular weight of 660.93 g/mol. Its IUPAC name is bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium.

Molecular Properties

Compound Namebis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium
PubChem CID159907768
Molecular FormulaC40H36O3S3+2
Molecular Weight660.93 g/mol
Exact Mass660.18
IUPAC Namebis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium
SMILESCOc1ccc([S+](c2ccc(C)cc2)c2ccc(Sc3ccc([S+](c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H36O3S3/c1-29-5-17-35(18-6-29)45(36-19-7-30(41-2)8-20-36)39-25-13-33(14-26-39)44-34-15-27-40(28-16-34)46(37-21-9-31(42-3)10-22-37)38-23-11-32(43-4)12-24-38/h5-28H,1-4H3/q+2
InChIKeyLYUXXLPEKNNKKD-UHFFFAOYSA-N
XLogP10.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methoxyphenyl)-[5-(4-methylphenyl)sulfanylthiophen-2-yl]sulfanium
CID 87435588
(4-chlorophenyl)-(4-methoxyphenyl)-(4-methylphenyl)sulfanium
CID 143927079
[4-[4-bis(4-tert-butylphenyl)sulfoniophenyl]sulfanylphenyl]-bis(4-tert-butylphenyl)sulfanium;[4-[4-bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-[4-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenyl]sulfanylphenyl]-phenylsulfanium;[4-(4-diphenylsulfoniophenoxy)phenyl]-diphenylsulfanium
CID 160516311
[4-[4-bis(4-tert-butylphenyl)sulfoniophenyl]sulfanylphenyl]-bis(4-tert-butylphenyl)sulfanium;[4-[4-bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;(4-tert-butylphenyl)-[4-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenyl]sulfanylphenyl]-phenylsulfanium;[4-(4-diphenylsulfoniophenoxy)phenyl]-diphenylsulfanium;(4-methylphenyl)-[4-[4-[(4-methylphenyl)-phenylsulfonio]phenoxy]phenyl]-phenylsulfanium
CID 157231516
[4-[4-bis(4-tert-butylphenyl)sulfoniophenyl]sulfanylphenyl]-bis(4-tert-butylphenyl)sulfanium;[4-[4-bis(4-methylphenyl)sulfoniophenyl]sulfanylphenyl]-bis(4-methylphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium;(4-tert-butylphenyl)-[4-[4-[(4-tert-butylphenyl)-phenylsulfonio]phenyl]sulfanylphenyl]-phenylsulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;(4-methylphenyl)-[4-[4-[(4-methylphenyl)-phenylsulfonio]phenyl]sulfanylphenyl]-phenylsulfanium
CID 160603208
1-(113C)methoxy-4-methylbenzene
CID 166176950
bis(4-tert-butylphenyl)-(4-phenoxyphenyl)sulfanium;[4-[4-bis(4-methylphenyl)sulfoniophenyl]sulfanylphenyl]-bis(4-methylphenyl)sulfanium;[4-(4-tert-butylphenoxy)phenyl]-bis(4-tert-butylphenyl)sulfanium;[4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium
CID 157116832
(4-benzoylphenyl)-(4-methoxyphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-methylphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-phenylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-methoxyphenyl)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;tetrahexafluorophosphate
CID 162126913
methane;bis(1-methyl-4-(4-methylphenoxy)benzene);bis(1-methyl-4-(4-methylphenyl)sulfanylbenzene)
CID 157430055
benzenesulfonate;hexakis([4-(4-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium);ethane;bis(4-methoxybenzenesulfonate);2,4,6-trimethylbenzenesulfonate
CID 157399821
[4-(4-ethylphenyl)sulfanylphenyl]-[4-(4-methylphenyl)sulfanylphenyl]-phenylsulfanium
CID 143787310
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium?
The IUPAC name of bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium (CID 159907768) is bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium.
What is the SMILES notation for bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium?
The canonical SMILES for bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium is COc1ccc([S+](c2ccc(C)cc2)c2ccc(Sc3ccc([S+](c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium?
The InChIKey is LYUXXLPEKNNKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36O3S3/c1-29-5-17-35(18-6-29)45(36-19-7-30(41-2)8-20-36)39-25-13-33(14-26-39)44-34-15-27-40(28-16-34)46(37-21-9-31(42-3)10-22-37)38-23-11-32(43-4)12-24-38/h5-28H,1-4H3/q+2.
What are the key properties of bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium?
bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium has a molecular weight of 660.93 g/mol, XLogP of 10.36, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl)-[4-[4-[(4-methoxyphenyl)-(4-methylphenyl)sulfonio]phenyl]sulfanylphenyl]sulfanium is sourced from PubChem (CID 159907768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).