1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene

C35H44 — CID 123860466

IUPAC1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene
SMILESCC=Cc1ccc(C=Cc2ccc(CC(Cc3ccc(C)cc3)C(C)(C)CCC(C)C)cc2)cc1
InChIInChI=1S/C35H44/c1-7-8-29-13-15-30(16-14-29)17-18-31-19-21-33(22-20-31)26-34(35(5,6)24-23-27(2)3)25-32-11-9-28(4)10-12-32/h7-22,27,34H,23-26H2,1-6H3
InChIKeyQOIDALXEYAKQJQ-UHFFFAOYSA-N
MW464.74 g/mol
LogP10.06
Rot. Bonds11

About 1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene

1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene (PubChem CID 123860466) has the molecular formula C35H44 and a molecular weight of 464.74 g/mol. Its IUPAC name is 1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene
PubChem CID123860466
Molecular FormulaC35H44
Molecular Weight464.74 g/mol
Exact Mass464.34
IUPAC Name1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene
SMILESCC=Cc1ccc(C=Cc2ccc(CC(Cc3ccc(C)cc3)C(C)(C)CCC(C)C)cc2)cc1
InChIInChI=1S/C35H44/c1-7-8-29-13-15-30(16-14-29)17-18-31-19-21-33(22-20-31)26-34(35(5,6)24-23-27(2)3)25-32-11-9-28(4)10-12-32/h7-22,27,34H,23-26H2,1-6H3
InChIKeyQOIDALXEYAKQJQ-UHFFFAOYSA-N
XLogP10.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 510.06
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-methylpropyl)-4-[(Z)-prop-1-enyl]benzene
CID 142899805
1-[(E)-2-[4-(fluoromethyl)phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 89173063
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
1-ethyl-4-[4-[4-[(E)-prop-1-enyl]phenyl]phenyl]benzene
CID 176777881
4-methyl-N-(4-methylphenyl)-N-[4-[2-[4-(4-prop-1-enylphenyl)phenyl]ethenyl]phenyl]aniline
CID 58785033
1-(iodomethyl)-4-prop-1-enylbenzene
CID 76734170
(4-prop-1-enylphenyl)methanol
CID 67711719
methyl (2S)-2-amino-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]propanoate
CID 170568291
ethane;4-methyl-1-(4-methylphenyl)pentan-2-amine
CID 178163146
ethenol;1-methyl-4-(2-methylpropyl)benzene
CID 163264631
ethane;1-methyl-4-(2-methylidenebut-3-enyl)benzene;1-methyl-4-[4-[(E)-prop-1-enyl]phenyl]benzene
CID 145217102

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene?
The IUPAC name of 1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene (CID 123860466) is 1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene.
What is the SMILES notation for 1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene?
The canonical SMILES for 1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene is CC=Cc1ccc(C=Cc2ccc(CC(Cc3ccc(C)cc3)C(C)(C)CCC(C)C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene?
The InChIKey is QOIDALXEYAKQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44/c1-7-8-29-13-15-30(16-14-29)17-18-31-19-21-33(22-20-31)26-34(35(5,6)24-23-27(2)3)25-32-11-9-28(4)10-12-32/h7-22,27,34H,23-26H2,1-6H3.
What are the key properties of 1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene?
1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene has a molecular weight of 464.74 g/mol, XLogP of 10.06, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3,3,6-trimethyl-2-[[4-[2-(4-prop-1-enylphenyl)ethenyl]phenyl]methyl]heptyl]benzene is sourced from PubChem (CID 123860466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).