5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol

C34H52O2 — CID 102409217

IUPAC5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol
SMILESCC(C)(C)C(O)(CC(CC(O)(C(C)(C)C)C(C)(C)C)=C(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H52O2/c1-29(2,3)33(35,30(4,5)6)23-27(24-34(36,31(7,8)9)32(10,11)12)28(25-19-15-13-16-20-25)26-21-17-14-18-22-26/h13-22,35-36H,23-24H2,1-12H3
InChIKeyJLHHLNHATVCSSN-UHFFFAOYSA-N
MW492.79 g/mol
LogP8.92
Rot. Bonds6

About 5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol

5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol (PubChem CID 102409217) has the molecular formula C34H52O2 and a molecular weight of 492.79 g/mol. Its IUPAC name is 5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol.

Molecular Properties

Compound Name5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol
PubChem CID102409217
Molecular FormulaC34H52O2
Molecular Weight492.79 g/mol
Exact Mass492.40
IUPAC Name5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol
SMILESCC(C)(C)C(O)(CC(CC(O)(C(C)(C)C)C(C)(C)C)=C(c1ccccc1)c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H52O2/c1-29(2,3)33(35,30(4,5)6)23-27(24-34(36,31(7,8)9)32(10,11)12)28(25-19-15-13-16-20-25)26-21-17-14-18-22-26/h13-22,35-36H,23-24H2,1-12H3
InChIKeyJLHHLNHATVCSSN-UHFFFAOYSA-N
XLogP8.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzhydrylidenepropane-1,3-diol
CID 174443788
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
2-benzhydrylidenebutylazanium
CID 86308121
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
phosphane;1,2,2-triphenylethenylbenzene
CID 157288563
CID 67882804
CID 67882804
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
ditert-butyl(1,1-diphenylprop-1-en-2-yl)phosphane
CID 12010825
4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one
CID 20642468
4-hydroxy-1,4-diphenylpentan-1-one
CID 10634707
dilithium;hydride;1,2,2-triphenylethenylbenzene
CID 173364079
3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245

Frequently Asked Questions

What is the IUPAC name of 5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol?
The IUPAC name of 5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol (CID 102409217) is 5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol.
What is the SMILES notation for 5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol?
The canonical SMILES for 5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol is CC(C)(C)C(O)(CC(CC(O)(C(C)(C)C)C(C)(C)C)=C(c1ccccc1)c1ccccc1)C(C)(C)C.
What is the InChIKey of 5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol?
The InChIKey is JLHHLNHATVCSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O2/c1-29(2,3)33(35,30(4,5)6)23-27(24-34(36,31(7,8)9)32(10,11)12)28(25-19-15-13-16-20-25)26-21-17-14-18-22-26/h13-22,35-36H,23-24H2,1-12H3.
What are the key properties of 5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol?
5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol has a molecular weight of 492.79 g/mol, XLogP of 8.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydrylidene-3,7-ditert-butyl-2,2,8,8-tetramethylnonane-3,7-diol is sourced from PubChem (CID 102409217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).