2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol

C45H60O2S2 — CID 150512655

IUPAC2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol
SMILESCCCCCCCCCc1cc(Cc2cc(CCCCCCCCC)cc(C(S)c3ccccc3)c2O)c(O)c(C(S)c2ccccc2)c1
InChIInChI=1S/C45H60O2S2/c1-3-5-7-9-11-13-17-23-34-29-38(42(46)40(31-34)44(48)36-25-19-15-20-26-36)33-39-30-35(24-18-14-12-10-8-6-4-2)32-41(43(39)47)45(49)37-27-21-16-22-28-37/h15-16,19-22,25-32,44-49H,3-14,17-18,23-24,33H2,1-2H3
InChIKeyIAEKHJIQEZGQSS-UHFFFAOYSA-N
MW697.11 g/mol
LogP13.31
Rot. Bonds22

About 2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol

2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol (PubChem CID 150512655) has the molecular formula C45H60O2S2 and a molecular weight of 697.11 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol.

Molecular Properties

Compound Name2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol
PubChem CID150512655
Molecular FormulaC45H60O2S2
Molecular Weight697.11 g/mol
Exact Mass696.40
IUPAC Name2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol
SMILESCCCCCCCCCc1cc(Cc2cc(CCCCCCCCC)cc(C(S)c3ccccc3)c2O)c(O)c(C(S)c2ccccc2)c1
InChIInChI=1S/C45H60O2S2/c1-3-5-7-9-11-13-17-23-34-29-38(42(46)40(31-34)44(48)36-25-19-15-20-26-36)33-39-30-35(24-18-14-12-10-8-6-4-2)32-41(43(39)47)45(49)37-27-21-16-22-28-37/h15-16,19-22,25-32,44-49H,3-14,17-18,23-24,33H2,1-2H3
InChIKeyIAEKHJIQEZGQSS-UHFFFAOYSA-N
XLogP13.31
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.11
LogP ≤ 513.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-hydroxy-5-nonyl-3-(1-phenylpropyl)phenyl]methyl]-4-nonyl-6-(1-phenylpropyl)phenol
CID 67804775
4-icosyl-2,6-bis(1-phenylethyl)phenol
CID 70441667
2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol
CID 118909015
2,4,6-triheptylphenol
CID 139692303
2,6-bis(2-methylpropyl)-4-nonylphenol
CID 126622784
2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
CID 20741015
4-butyl-2,6-didodecylphenol
CID 66619638
2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol
CID 21499299
2,4-dihexyl-1-(2-phenylpropyl)benzene
CID 141434142
hexylbenzene;hydrogen peroxide
CID 90001206
1-benzyl-3,5-dioctylbenzene
CID 22920470
4-nonyl-2,6-bis(2-phenylethenyl)phenol
CID 54556617

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol?
The IUPAC name of 2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol (CID 150512655) is 2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol.
What is the SMILES notation for 2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol?
The canonical SMILES for 2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol is CCCCCCCCCc1cc(Cc2cc(CCCCCCCCC)cc(C(S)c3ccccc3)c2O)c(O)c(C(S)c2ccccc2)c1.
What is the InChIKey of 2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol?
The InChIKey is IAEKHJIQEZGQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60O2S2/c1-3-5-7-9-11-13-17-23-34-29-38(42(46)40(31-34)44(48)36-25-19-15-20-26-36)33-39-30-35(24-18-14-12-10-8-6-4-2)32-41(43(39)47)45(49)37-27-21-16-22-28-37/h15-16,19-22,25-32,44-49H,3-14,17-18,23-24,33H2,1-2H3.
What are the key properties of 2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol?
2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol has a molecular weight of 697.11 g/mol, XLogP of 13.31, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-nonyl-3-[phenyl(sulfanyl)methyl]phenyl]methyl]-4-nonyl-6-[phenyl(sulfanyl)methyl]phenol is sourced from PubChem (CID 150512655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).