1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene

C34H40 — CID 145163330

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene
SMILESC=C/C=C(\C=C)c1cc(C(CC(C)(C)C)C(C)(C)C)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C34H40/c1-9-17-25(10-2)29-22-28(31(34(6,7)8)24-33(3,4)5)23-30(26-18-13-11-14-19-26)32(29)27-20-15-12-16-21-27/h9-23,31H,1-2,24H2,3-8H3/b25-17+
InChIKeyAEOVRCSZIILDSS-KOEQRZSOSA-N
MW448.69 g/mol
LogP10.34
Rot. Bonds7

About 1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene

1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene (PubChem CID 145163330) has the molecular formula C34H40 and a molecular weight of 448.69 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene
PubChem CID145163330
Molecular FormulaC34H40
Molecular Weight448.69 g/mol
Exact Mass448.31
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene
SMILESC=C/C=C(\C=C)c1cc(C(CC(C)(C)C)C(C)(C)C)cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C34H40/c1-9-17-25(10-2)29-22-28(31(34(6,7)8)24-33(3,4)5)23-30(26-18-13-11-14-19-26)32(29)27-20-15-12-16-21-27/h9-23,31H,1-2,24H2,3-8H3/b25-17+
InChIKeyAEOVRCSZIILDSS-KOEQRZSOSA-N
XLogP10.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
2-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-hydroxy-5-phenylphenyl]-(2-hydroxy-3,5-diphenylphenyl)methyl]-4,6-diphenylphenol
CID 178165740
9,9-bis(4-phenylphenyl)-3-(2,2,5,5-tetramethylhexan-3-yl)fluorene
CID 145163313
2-[(3E)-hexa-1,3,5-trien-3-yl]-6-methyl-4-phenylphenol
CID 142206272
ethane;1-[(3E)-hexa-1,3,5-trien-3-yl]-3,6-diphenylpyrene
CID 143388632
[3-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanol
CID 126723379
16-[(3E)-hexa-1,3,5-trien-3-yl]-7-phenylheptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2(19),3,5(14),6,8,10,12,15,17,20,22,24(28),25-tetradecaene
CID 158905103
4-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]aniline
CID 158740435
1,3-ditert-butyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene;methane
CID 144560114
1-bromo-2-[(3E)-hexa-1,3,5-trien-3-yl]benzene;ethane
CID 145141149
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
2,2,5,5-tetramethylhexan-3-ylbenzene;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]phosphonic acid
CID 143754679

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene (CID 145163330) is 1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene is C=C/C=C(\C=C)c1cc(C(CC(C)(C)C)C(C)(C)C)cc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene?
The InChIKey is AEOVRCSZIILDSS-KOEQRZSOSA-N. The full InChI is InChI=1S/C34H40/c1-9-17-25(10-2)29-22-28(31(34(6,7)8)24-33(3,4)5)23-30(26-18-13-11-14-19-26)32(29)27-20-15-12-16-21-27/h9-23,31H,1-2,24H2,3-8H3/b25-17+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene?
1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene has a molecular weight of 448.69 g/mol, XLogP of 10.34, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]-2,3-diphenyl-5-(2,2,5,5-tetramethylhexan-3-yl)benzene is sourced from PubChem (CID 145163330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).