1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene

C30H44 — CID 90870209

IUPAC1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene
SMILESCC(C)(C)C(=C(c1cccc(C(C)(C)C)c1C(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H44/c1-27(2,3)23-20-16-19-22(25(23)29(7,8)9)26(30(10,11)12)24(28(4,5)6)21-17-14-13-15-18-21/h13-20H,1-12H3
InChIKeyNOXXUCMFNHIAJD-UHFFFAOYSA-N
MW404.68 g/mol
LogP9.28
Rot. Bonds2

About 1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene

1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene (PubChem CID 90870209) has the molecular formula C30H44 and a molecular weight of 404.68 g/mol. Its IUPAC name is 1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene.

Molecular Properties

Compound Name1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene
PubChem CID90870209
Molecular FormulaC30H44
Molecular Weight404.68 g/mol
Exact Mass404.34
IUPAC Name1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene
SMILESCC(C)(C)C(=C(c1cccc(C(C)(C)C)c1C(C)(C)C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H44/c1-27(2,3)23-20-16-19-22(25(23)29(7,8)9)26(30(10,11)12)24(28(4,5)6)21-17-14-13-15-18-21/h13-20H,1-12H3
InChIKeyNOXXUCMFNHIAJD-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-ditert-butyl-3-(3-tert-butyl-2,2,5,5-tetramethylhex-3-en-4-yl)benzene
CID 91403245
2,3-ditert-butylbenzoic acid
CID 19875149
tris(1,2-ditert-butylbenzene);methanol
CID 175055057
2-(2,3-ditert-butylphenyl)phenol
CID 19881409
1,2-ditert-butyl-3-(4-phenylphenyl)benzene
CID 19802295
[3-tert-butyl-2-(2-phenylpropan-2-yl)benzoyl] 3-tert-butyl-2-(2-phenylpropan-2-yl)benzenecarboperoxoate
CID 89456061
1-tert-butyl-2-[(E)-1-methoxy-2-phenylprop-1-enyl]benzene
CID 11033268
1,2-ditert-butyl-3-methylbenzene;bis(2,2-dimethylpropane)
CID 161097372
2,3-ditert-butylbenzenethiol
CID 22629957
(2,3-ditert-butylphenyl)-diphenylphosphanium bromide
CID 159325523
bis(2-tert-butylbenzoate);cadmium(2+)
CID 71436894
(2-tert-butylphenyl) benzoate
CID 734595

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene?
The IUPAC name of 1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene (CID 90870209) is 1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene.
What is the SMILES notation for 1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene?
The canonical SMILES for 1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene is CC(C)(C)C(=C(c1cccc(C(C)(C)C)c1C(C)(C)C)C(C)(C)C)c1ccccc1.
What is the InChIKey of 1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene?
The InChIKey is NOXXUCMFNHIAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44/c1-27(2,3)23-20-16-19-22(25(23)29(7,8)9)26(30(10,11)12)24(28(4,5)6)21-17-14-13-15-18-21/h13-20H,1-12H3.
What are the key properties of 1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene?
1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene has a molecular weight of 404.68 g/mol, XLogP of 9.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butyl-3-(2,2,5,5-tetramethyl-4-phenylhex-3-en-3-yl)benzene is sourced from PubChem (CID 90870209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).