2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene

C40H34O4S2 — CID 87488450

IUPAC2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2cccc(-c3ccc(OC)cc3)c2SSc2c(-c3ccc(OC)cc3)cccc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H34O4S2/c1-41-31-19-11-27(12-20-31)35-7-5-8-36(28-13-21-32(42-2)22-14-28)39(35)45-46-40-37(29-15-23-33(43-3)24-16-29)9-6-10-38(40)30-17-25-34(44-4)26-18-30/h5-26H,1-4H3
InChIKeyOAHCLHRZNOSLCG-UHFFFAOYSA-N
MW642.84 g/mol
LogP11.19
Rot. Bonds11

About 2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene

2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene (PubChem CID 87488450) has the molecular formula C40H34O4S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is 2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene.

Molecular Properties

Compound Name2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene
PubChem CID87488450
Molecular FormulaC40H34O4S2
Molecular Weight642.84 g/mol
Exact Mass642.19
IUPAC Name2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2cccc(-c3ccc(OC)cc3)c2SSc2c(-c3ccc(OC)cc3)cccc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H34O4S2/c1-41-31-19-11-27(12-20-31)35-7-5-8-36(28-13-21-32(42-2)22-14-28)39(35)45-46-40-37(29-15-23-33(43-3)24-16-29)9-6-10-38(40)30-17-25-34(44-4)26-18-30/h5-26H,1-4H3
InChIKeyOAHCLHRZNOSLCG-UHFFFAOYSA-N
XLogP11.19
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-methoxyphenyl)-2-methylsulfanylbenzene
CID 50916407
2-[[2-hydroxy-3-(4-methoxyphenyl)phenyl]disulfanyl]-6-(4-methoxyphenyl)phenol
CID 161150699
1-(4-methoxyphenyl)-5-(4-methylphenyl)naphthalene
CID 142669243
1,2-difluoro-3-(4-methoxyphenyl)benzene
CID 59532996
2-(4-methoxyphenyl)-6-methylaniline
CID 172649945
[2,3-bis(4-methoxyphenyl)phenyl]boronic acid
CID 175811193
4-[2-(4-methoxyphenyl)phenyl]pyridine
CID 173342516
1-ethyl-2,3-bis(4-methoxyphenyl)benzene
CID 54211857
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenylbenzene
CID 173189759
1-tert-butyl-2-(4-methoxyphenyl)benzene
CID 58663059
2-(4-methoxyphenyl)-N-methylaniline
CID 12555620
4-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 147099645

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene?
The IUPAC name of 2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene (CID 87488450) is 2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene.
What is the SMILES notation for 2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene?
The canonical SMILES for 2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene is COc1ccc(-c2cccc(-c3ccc(OC)cc3)c2SSc2c(-c3ccc(OC)cc3)cccc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene?
The InChIKey is OAHCLHRZNOSLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O4S2/c1-41-31-19-11-27(12-20-31)35-7-5-8-36(28-13-21-32(42-2)22-14-28)39(35)45-46-40-37(29-15-23-33(43-3)24-16-29)9-6-10-38(40)30-17-25-34(44-4)26-18-30/h5-26H,1-4H3.
What are the key properties of 2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene?
2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene has a molecular weight of 642.84 g/mol, XLogP of 11.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis(4-methoxyphenyl)phenyl]disulfanyl]-1,3-bis(4-methoxyphenyl)benzene is sourced from PubChem (CID 87488450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).