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

C40H34S2 — CID 87488386

IUPAC2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene
SMILESCc1ccccc1-c1cccc(-c2ccccc2C)c1SSc1c(-c2ccccc2C)cccc1-c1ccccc1C
InChIInChI=1S/C40H34S2/c1-27-15-5-9-19-31(27)35-23-13-24-36(32-20-10-6-16-28(32)2)39(35)41-42-40-37(33-21-11-7-17-29(33)3)25-14-26-38(40)34-22-12-8-18-30(34)4/h5-26H,1-4H3
InChIKeyJZHYRFXMBNNZEJ-UHFFFAOYSA-N
MW578.85 g/mol
LogP12.39
Rot. Bonds7

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

2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene (PubChem CID 87488386) has the molecular formula C40H34S2 and a molecular weight of 578.85 g/mol. Its IUPAC name is 2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene.

Molecular Properties

Compound Name2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene
PubChem CID87488386
Molecular FormulaC40H34S2
Molecular Weight578.85 g/mol
Exact Mass578.21
IUPAC Name2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene
SMILESCc1ccccc1-c1cccc(-c2ccccc2C)c1SSc1c(-c2ccccc2C)cccc1-c1ccccc1C
InChIInChI=1S/C40H34S2/c1-27-15-5-9-19-31(27)35-23-13-24-36(32-20-10-6-16-28(32)2)39(35)41-42-40-37(33-21-11-7-17-29(33)3)25-14-26-38(40)34-22-12-8-18-30(34)4/h5-26H,1-4H3
InChIKeyJZHYRFXMBNNZEJ-UHFFFAOYSA-N
XLogP12.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 512.39
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-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene?
The IUPAC name of 2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene (CID 87488386) is 2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene.
What is the SMILES notation for 2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene?
The canonical SMILES for 2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene is Cc1ccccc1-c1cccc(-c2ccccc2C)c1SSc1c(-c2ccccc2C)cccc1-c1ccccc1C.
What is the InChIKey of 2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene?
The InChIKey is JZHYRFXMBNNZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34S2/c1-27-15-5-9-19-31(27)35-23-13-24-36(32-20-10-6-16-28(32)2)39(35)41-42-40-37(33-21-11-7-17-29(33)3)25-14-26-38(40)34-22-12-8-18-30(34)4/h5-26H,1-4H3.
What are the key properties of 2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene?
2-[[2,6-bis(2-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene has a molecular weight of 578.85 g/mol, XLogP of 12.39, 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-methylphenyl)phenyl]disulfanyl]-1,3-bis(2-methylphenyl)benzene is sourced from PubChem (CID 87488386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).