4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol

C32H34S4 — CID 88639395

IUPAC4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol
SMILESCCc1ccc(-c2ccccc2)c(CC)c1SSc1c(CC)c(S)c(S)c(-c2ccccc2)c1CC
InChIInChI=1S/C32H34S4/c1-5-21-19-20-27(22-15-11-9-12-16-22)24(6-2)31(21)35-36-32-25(7-3)28(23-17-13-10-14-18-23)30(34)29(33)26(32)8-4/h9-20,33-34H,5-8H2,1-4H3
InChIKeyNIPHDXLUWLFWCE-UHFFFAOYSA-N
MW546.89 g/mol
LogP10.65
Rot. Bonds9

About 4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol

4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol (PubChem CID 88639395) has the molecular formula C32H34S4 and a molecular weight of 546.89 g/mol. Its IUPAC name is 4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol.

Molecular Properties

Compound Name4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol
PubChem CID88639395
Molecular FormulaC32H34S4
Molecular Weight546.89 g/mol
Exact Mass546.15
IUPAC Name4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol
SMILESCCc1ccc(-c2ccccc2)c(CC)c1SSc1c(CC)c(S)c(S)c(-c2ccccc2)c1CC
InChIInChI=1S/C32H34S4/c1-5-21-19-20-27(22-15-11-9-12-16-22)24(6-2)31(21)35-36-32-25(7-3)28(23-17-13-10-14-18-23)30(34)29(33)26(32)8-4/h9-20,33-34H,5-8H2,1-4H3
InChIKeyNIPHDXLUWLFWCE-UHFFFAOYSA-N
XLogP10.65
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.89
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3-diethyl-1,4-diphenylbenzene
CID 59383229
ethoxyethane;1,2,3-triethyl-4-phenylbenzene
CID 66697424
2,6-diethyl-3-phenylphenol
CID 101302345
bis[(2,3-diethyl-4-phenylphenyl)methoxy]-oxophosphanium
CID 66871039
1-(2,3-diethylphenyl)-3,4-diphenyl-2-(2-phenylphenyl)benzene
CID 54234725
1,2-diethyl-4-(4-phenoxyphenyl)-3-phenylbenzene
CID 173252545
1,2-diethyl-3-phenylbenzene;formamide
CID 90113659
1,2-diethyl-3-phenylbenzene;oxalonitrile
CID 174716651
1,2-diethyl-3,4,5,6-tetraphenylbenzene
CID 58012801
(2,4-diethyl-3-phenylphenyl)methanamine
CID 174539213
2-ethyl-3,4,5-trimethyl-6-phenylbenzenethiol
CID 140644848
ethane;bis(1-ethyl-2-phenylbenzene);propane
CID 145452261

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol?
The IUPAC name of 4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol (CID 88639395) is 4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol.
What is the SMILES notation for 4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol?
The canonical SMILES for 4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol is CCc1ccc(-c2ccccc2)c(CC)c1SSc1c(CC)c(S)c(S)c(-c2ccccc2)c1CC.
What is the InChIKey of 4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol?
The InChIKey is NIPHDXLUWLFWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34S4/c1-5-21-19-20-27(22-15-11-9-12-16-22)24(6-2)31(21)35-36-32-25(7-3)28(23-17-13-10-14-18-23)30(34)29(33)26(32)8-4/h9-20,33-34H,5-8H2,1-4H3.
What are the key properties of 4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol?
4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol has a molecular weight of 546.89 g/mol, XLogP of 10.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-diethyl-3-phenylphenyl)disulfanyl]-3,5-diethyl-6-phenylbenzene-1,2-dithiol is sourced from PubChem (CID 88639395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).