1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene

C42H46S9 — CID 158588336

IUPAC1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene
SMILESCCc1ccc(CSSCc2ccc(CSSCc3ccc(CSCCc4ccc(CSSCc5ccc(CSS)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H46S9/c1-2-33-3-7-37(8-4-33)27-46-50-31-41-19-21-42(22-20-41)32-51-48-29-39-15-11-35(12-16-39)25-44-24-23-34-5-9-38(10-6-34)28-47-49-30-40-17-13-36(14-18-40)26-45-43/h3-22,43H,2,23-32H2,1H3
InChIKeyZJJXIBBZOOHVBH-UHFFFAOYSA-N
MW839.43 g/mol
LogP15.05
Rot. Bonds23

About 1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene

1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene (PubChem CID 158588336) has the molecular formula C42H46S9 and a molecular weight of 839.43 g/mol. Its IUPAC name is 1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene.

Molecular Properties

Compound Name1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene
PubChem CID158588336
Molecular FormulaC42H46S9
Molecular Weight839.43 g/mol
Exact Mass838.11
IUPAC Name1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene
SMILESCCc1ccc(CSSCc2ccc(CSSCc3ccc(CSCCc4ccc(CSSCc5ccc(CSS)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C42H46S9/c1-2-33-3-7-37(8-4-33)27-46-50-31-41-19-21-42(22-20-41)32-51-48-29-39-15-11-35(12-16-39)25-44-24-23-34-5-9-38(10-6-34)28-47-49-30-40-17-13-36(14-18-40)26-45-43/h3-22,43H,2,23-32H2,1H3
InChIKeyZJJXIBBZOOHVBH-UHFFFAOYSA-N
XLogP15.05
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.43
LogP ≤ 515.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene?
The IUPAC name of 1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene (CID 158588336) is 1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene.
What is the SMILES notation for 1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene?
The canonical SMILES for 1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene is CCc1ccc(CSSCc2ccc(CSSCc3ccc(CSCCc4ccc(CSSCc5ccc(CSS)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene?
The InChIKey is ZJJXIBBZOOHVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46S9/c1-2-33-3-7-37(8-4-33)27-46-50-31-41-19-21-42(22-20-41)32-51-48-29-39-15-11-35(12-16-39)25-44-24-23-34-5-9-38(10-6-34)28-47-49-30-40-17-13-36(14-18-40)26-45-43/h3-22,43H,2,23-32H2,1H3.
What are the key properties of 1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene?
1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene has a molecular weight of 839.43 g/mol, XLogP of 15.05, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4-[2-[4-[[[4-(disulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]ethylsulfanylmethyl]phenyl]methyldisulfanyl]methyl]-4-[[(4-ethylphenyl)methyldisulfanyl]methyl]benzene is sourced from PubChem (CID 158588336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).