2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene

C44H42S2 — CID 87490839

IUPAC2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene
SMILESCc1ccc(C)c(-c2cccc(-c3cc(C)ccc3C)c2SSc2c(-c3cc(C)ccc3C)cccc2-c2cc(C)ccc2C)c1
InChIInChI=1S/C44H42S2/c1-27-15-19-31(5)39(23-27)35-11-9-12-36(40-24-28(2)16-20-32(40)6)43(35)45-46-44-37(41-25-29(3)17-21-33(41)7)13-10-14-38(44)42-26-30(4)18-22-34(42)8/h9-26H,1-8H3
InChIKeySOZSWPMRACRLJD-UHFFFAOYSA-N
MW634.95 g/mol
LogP13.62
Rot. Bonds7

About 2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene

2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene (PubChem CID 87490839) has the molecular formula C44H42S2 and a molecular weight of 634.95 g/mol. Its IUPAC name is 2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene.

Molecular Properties

Compound Name2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene
PubChem CID87490839
Molecular FormulaC44H42S2
Molecular Weight634.95 g/mol
Exact Mass634.27
IUPAC Name2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene
SMILESCc1ccc(C)c(-c2cccc(-c3cc(C)ccc3C)c2SSc2c(-c3cc(C)ccc3C)cccc2-c2cc(C)ccc2C)c1
InChIInChI=1S/C44H42S2/c1-27-15-19-31(5)39(23-27)35-11-9-12-36(40-24-28(2)16-20-32(40)6)43(35)45-46-44-37(41-25-29(3)17-21-33(41)7)13-10-14-38(44)42-26-30(4)18-22-34(42)8/h9-26H,1-8H3
InChIKeySOZSWPMRACRLJD-UHFFFAOYSA-N
XLogP13.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.95
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene?
The IUPAC name of 2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene (CID 87490839) is 2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene.
What is the SMILES notation for 2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene?
The canonical SMILES for 2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene is Cc1ccc(C)c(-c2cccc(-c3cc(C)ccc3C)c2SSc2c(-c3cc(C)ccc3C)cccc2-c2cc(C)ccc2C)c1.
What is the InChIKey of 2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene?
The InChIKey is SOZSWPMRACRLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42S2/c1-27-15-19-31(5)39(23-27)35-11-9-12-36(40-24-28(2)16-20-32(40)6)43(35)45-46-44-37(41-25-29(3)17-21-33(41)7)13-10-14-38(44)42-26-30(4)18-22-34(42)8/h9-26H,1-8H3.
What are the key properties of 2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene?
2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene has a molecular weight of 634.95 g/mol, XLogP of 13.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis(2,5-dimethylphenyl)phenyl]disulfanyl]-1,3-bis(2,5-dimethylphenyl)benzene is sourced from PubChem (CID 87490839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).