2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene

C31H34 — CID 165395720

IUPAC2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene
SMILESCC1=C(Cc2cccc(Cc3cccc(Cc4ccccc4C)c3C)c2C)C=CCC1
InChIInChI=1S/C31H34/c1-22-11-5-7-13-26(22)19-28-15-9-17-30(24(28)3)21-31-18-10-16-29(25(31)4)20-27-14-8-6-12-23(27)2/h5,7-11,13-18H,6,12,19-21H2,1-4H3
InChIKeyGEZBCGBWNGRFIL-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.00
Rot. Bonds6

About 2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene

2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene (PubChem CID 165395720) has the molecular formula C31H34 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene.

Molecular Properties

Compound Name2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene
PubChem CID165395720
Molecular FormulaC31H34
Molecular Weight406.61 g/mol
Exact Mass406.27
IUPAC Name2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene
SMILESCC1=C(Cc2cccc(Cc3cccc(Cc4ccccc4C)c3C)c2C)C=CCC1
InChIInChI=1S/C31H34/c1-22-11-5-7-13-26(22)19-28-15-9-17-30(24(28)3)21-31-18-10-16-29(25(31)4)20-27-14-8-6-12-23(27)2/h5,7-11,13-18H,6,12,19-21H2,1-4H3
InChIKeyGEZBCGBWNGRFIL-UHFFFAOYSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(iodomethyl)-2-methyl-3-[(2-methylphenyl)methyl]benzene
CID 163476311
(1S,2S)-3-methyl-2-N-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-1-N-[(2-methylphenyl)methyl]-1-phenylbut-3-ene-1,2-diamine
CID 178035954
1-methyl-8-[(2-methylphenyl)methyl]naphthalene
CID 164971033
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CID 138718812
1-[[4-[(2,3-dimethylphenyl)methyl]phenyl]methyl]-2,3-dimethylbenzene
CID 123304206
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
1-(cyclopenta-1,3-dien-1-ylmethyl)-2-methylbenzene
CID 123396097
azane;1-benzyl-2,3-dimethylbenzene;hydrochloride
CID 174867327
CID 91462966
CID 91462966
2-[(2-methylphenyl)methyl]cyclohept-2-en-1-one
CID 18005526
3-[(2-hydroxy-3-methylphenyl)methyl]-6-[(3-hydroxy-2-methylphenyl)methyl]-2-methylphenol
CID 54300976
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene?
The IUPAC name of 2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene (CID 165395720) is 2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene.
What is the SMILES notation for 2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene?
The canonical SMILES for 2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene is CC1=C(Cc2cccc(Cc3cccc(Cc4ccccc4C)c3C)c2C)C=CCC1.
What is the InChIKey of 2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene?
The InChIKey is GEZBCGBWNGRFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34/c1-22-11-5-7-13-26(22)19-28-15-9-17-30(24(28)3)21-31-18-10-16-29(25(31)4)20-27-14-8-6-12-23(27)2/h5,7-11,13-18H,6,12,19-21H2,1-4H3.
What are the key properties of 2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene?
2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene has a molecular weight of 406.61 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylcyclohexa-1,5-dien-1-yl)methyl]-3-[[2-methyl-3-[(2-methylphenyl)methyl]phenyl]methyl]benzene is sourced from PubChem (CID 165395720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).