2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one

C45H66O3S — CID 101117466

IUPAC2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2ccc(OCCCCCCCCCCS)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C45H66O3S/c1-42(2,3)35-27-32(28-36(40(35)46)43(4,5)6)39(33-29-37(44(7,8)9)41(47)38(30-33)45(10,11)12)31-21-23-34(24-22-31)48-25-19-17-15-13-14-16-18-20-26-49/h21-24,27-30,46,49H,13-20,25-26H2,1-12H3
InChIKeyQGYIBOVTICZQJD-UHFFFAOYSA-N
MW687.09 g/mol
LogP12.75
Rot. Bonds13

About 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 101117466) has the molecular formula C45H66O3S and a molecular weight of 687.09 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID101117466
Molecular FormulaC45H66O3S
Molecular Weight687.09 g/mol
Exact Mass686.47
IUPAC Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2ccc(OCCCCCCCCCCS)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C45H66O3S/c1-42(2,3)35-27-32(28-36(40(35)46)43(4,5)6)39(33-29-37(44(7,8)9)41(47)38(30-33)45(10,11)12)31-21-23-34(24-22-31)48-25-19-17-15-13-14-16-18-20-26-49/h21-24,27-30,46,49H,13-20,25-26H2,1-12H3
InChIKeyQGYIBOVTICZQJD-UHFFFAOYSA-N
XLogP12.75
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.09
LogP ≤ 512.75
H-Bond Donors ≤ 52
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

2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one
CID 91226307
2,6-ditert-butyl-4-decoxyphenol
CID 18417198
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone
CID 132517146
[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2,2-dimethylpropyl] 4-octoxybenzoate
CID 88749223
2,6-ditert-butyl-4-[(4-tert-butylphenyl)-[5-[(4-tert-butylphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]furan-2-yl]methylidene]cyclohexa-2,5-dien-1-one
CID 20823573
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylbutoxy]-1H-quinolin-2-one
CID 88796331
1-N,3-N-ditert-butyl-5-(4-sulfanylbutoxy)benzene-1,3-dicarboxamide
CID 102288369
2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816
4-[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxobut-3-enoxy]benzoic acid
CID 54301895
4-(4-bromo-3-methylphenoxy)butane-1-thiol
CID 83134310
9-(3-fluoro-4-methylphenoxy)nonane-1-thiol
CID 107171679

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 101117466) is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(c2ccc(OCCCCCCCCCCS)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is QGYIBOVTICZQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66O3S/c1-42(2,3)35-27-32(28-36(40(35)46)43(4,5)6)39(33-29-37(44(7,8)9)41(47)38(30-33)45(10,11)12)31-21-23-34(24-22-31)48-25-19-17-15-13-14-16-18-20-26-49/h21-24,27-30,46,49H,13-20,25-26H2,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 687.09 g/mol, XLogP of 12.75, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[4-(10-sulfanyldecoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 101117466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).