2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol

C38H46O2 — CID 177093433

IUPAC2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol
SMILESCc1c(C)c(O)c(CCCCCCCCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1O
InChIInChI=1S/C38H46O2/c1-29-30(2)37(40)35(31(3)36(29)39)27-19-8-6-4-5-7-9-20-28-38(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34/h10-18,21-26,39-40H,4-9,19-20,27-28H2,1-3H3
InChIKeyYJDRHBZKTOGMBJ-UHFFFAOYSA-N
MW534.78 g/mol
LogP10.11
Rot. Bonds14

About 2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol

2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol (PubChem CID 177093433) has the molecular formula C38H46O2 and a molecular weight of 534.78 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol.

Molecular Properties

Compound Name2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol
PubChem CID177093433
Molecular FormulaC38H46O2
Molecular Weight534.78 g/mol
Exact Mass534.35
IUPAC Name2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol
SMILESCc1c(C)c(O)c(CCCCCCCCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1O
InChIInChI=1S/C38H46O2/c1-29-30(2)37(40)35(31(3)36(29)39)27-19-8-6-4-5-7-9-20-28-38(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34/h10-18,21-26,39-40H,4-9,19-20,27-28H2,1-3H3
InChIKeyYJDRHBZKTOGMBJ-UHFFFAOYSA-N
XLogP10.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-hexyl-3,5,6-trimethylbenzene-1,4-diol
CID 54410665
13,13,13-triphenyltridecan-1-ol
CID 150406449
10,10,10-triphenyldecylphosphanium bromide
CID 69307814
13,13,13-triphenyltridecylphosphanium bromide
CID 71354528
bromo(9,9,9-triphenylnonyl)phosphane
CID 139644220
14,14,14-triphenyltetradecylazanium bromide
CID 69305418
10,10,10-triphenyldecylhydrazine
CID 150931504
7,7,7-triphenylheptane-1-sulfonic acid
CID 151892419
CID 123237849
CID 123237849
phosphane;6,6,6-triphenylhexanoic acid
CID 175595654
9,10-bis(10,10-dimethylundecyl)anthracene
CID 150041861
1-(12,12,12-triphenyldodecyl)pyrene
CID 90712871

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol?
The IUPAC name of 2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol (CID 177093433) is 2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol.
What is the SMILES notation for 2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol?
The canonical SMILES for 2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol is Cc1c(C)c(O)c(CCCCCCCCCCC(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1O.
What is the InChIKey of 2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol?
The InChIKey is YJDRHBZKTOGMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O2/c1-29-30(2)37(40)35(31(3)36(29)39)27-19-8-6-4-5-7-9-20-28-38(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34/h10-18,21-26,39-40H,4-9,19-20,27-28H2,1-3H3.
What are the key properties of 2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol?
2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol has a molecular weight of 534.78 g/mol, XLogP of 10.11, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-(11,11,11-triphenylundecyl)benzene-1,4-diol is sourced from PubChem (CID 177093433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).