1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene

C31H40 — CID 162275839

IUPAC1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene
SMILESC=C(C(C)=C(C)/C=C/c1cc(C)c(C)c(C)c1C)/C(C)=C/c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C31H40/c1-18(13-14-30-15-19(2)24(7)26(9)28(30)11)22(5)23(6)20(3)16-31-17-21(4)25(8)27(10)29(31)12/h13-17H,6H2,1-5,7-12H3/b14-13+,20-16+,22-18?
InChIKeyAKHYATHKPUNVTH-JVIWHDDFSA-N
MW412.66 g/mol
LogP9.16
Rot. Bonds5

About 1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene

1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene (PubChem CID 162275839) has the molecular formula C31H40 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene.

Molecular Properties

Compound Name1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene
PubChem CID162275839
Molecular FormulaC31H40
Molecular Weight412.66 g/mol
Exact Mass412.31
IUPAC Name1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene
SMILESC=C(C(C)=C(C)/C=C/c1cc(C)c(C)c(C)c1C)/C(C)=C/c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C31H40/c1-18(13-14-30-15-19(2)24(7)26(9)28(30)11)22(5)23(6)20(3)16-31-17-21(4)25(8)27(10)29(31)12/h13-17H,6H2,1-5,7-12H3/b14-13+,20-16+,22-18?
InChIKeyAKHYATHKPUNVTH-JVIWHDDFSA-N
XLogP9.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 59.16
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

[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-phenylhepta-1,4,6-trienyl]benzene
CID 162275841
1,2,3,4-tetramethyl-5-[(Z)-prop-1-enyl]benzene
CID 159527924
1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-2,4,5-trimethylbenzene;ethane
CID 145367667
(E)-1-(4-ethylsulfanylphenyl)-3-(2,3,4,5-tetramethylphenyl)prop-2-en-1-one
CID 19824738
2-[(E)-2-chloroprop-1-enyl]-1-ethenyl-3,4,5-trimethylbenzene
CID 156548633
3-ethenyl-2,5,6-trimethylphenol;methanol
CID 171080128
formaldehyde;1,2,3,4,5-pentamethylbenzene
CID 162197138
(3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol
CID 160558061
ethane;1,2,3,5-tetramethyl-4-prop-1-en-2-ylbenzene
CID 142349539
N-(2,3,4,5-tetramethylphenyl)acetamide
CID 54490294
(3-ethenyl-4,5-dimethylphenyl) acetate
CID 18976594
2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one
CID 82282536

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene?
The IUPAC name of 1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene (CID 162275839) is 1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene.
What is the SMILES notation for 1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene?
The canonical SMILES for 1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene is C=C(C(C)=C(C)/C=C/c1cc(C)c(C)c(C)c1C)/C(C)=C/c1cc(C)c(C)c(C)c1C.
What is the InChIKey of 1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene?
The InChIKey is AKHYATHKPUNVTH-JVIWHDDFSA-N. The full InChI is InChI=1S/C31H40/c1-18(13-14-30-15-19(2)24(7)26(9)28(30)11)22(5)23(6)20(3)16-31-17-21(4)25(8)27(10)29(31)12/h13-17H,6H2,1-5,7-12H3/b14-13+,20-16+,22-18?.
What are the key properties of 1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene?
1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene has a molecular weight of 412.66 g/mol, XLogP of 9.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetramethyl-5-[(1E,6E)-2,4,5-trimethyl-3-methylidene-7-(2,3,4,5-tetramethylphenyl)hepta-1,4,6-trienyl]benzene is sourced from PubChem (CID 162275839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).