1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene

C21H22 — CID 123830734

IUPAC1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene
SMILESCc1cc(C)cc(-c2cccc(C3C=CC=CC3C)c2)c1
InChIInChI=1S/C21H22/c1-15-11-16(2)13-20(12-15)18-8-6-9-19(14-18)21-10-5-4-7-17(21)3/h4-14,17,21H,1-3H3
InChIKeyGAEYGEQIGUUPTF-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.82
Rot. Bonds2

About 1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene

1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene (PubChem CID 123830734) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene
PubChem CID123830734
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene
SMILESCc1cc(C)cc(-c2cccc(C3C=CC=CC3C)c2)c1
InChIInChI=1S/C21H22/c1-15-11-16(2)13-20(12-15)18-8-6-9-19(14-18)21-10-5-4-7-17(21)3/h4-14,17,21H,1-3H3
InChIKeyGAEYGEQIGUUPTF-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3,5-tris[3-(3,5-dimethylphenyl)phenyl]benzene
CID 140841473
1-(4,6-dimethylcyclohexa-2,4-dien-1-yl)-3-(4-methylphenyl)benzene
CID 143848256
1,3-dimethyl-5-[3-methyl-5-[3-methyl-5-(3-methylphenyl)phenyl]phenyl]benzene
CID 140856009
2-methyl-4-(6-methylcyclohexa-2,4-dien-1-yl)pyridine
CID 146228482
2,4-dimethyl-1-(6-methylcyclohexa-2,4-dien-1-yl)benzene
CID 145430584
1,3-dimethyl-5-(3-phenylphenyl)benzene;sulfane
CID 174481520
1-methyl-3,5-bis[3-(4-methylphenyl)phenyl]benzene
CID 59552733
1,3-dimethyl-5-[3-[3-[3-(3-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylphenyl]benzene
CID 59552812
1,3-dimethyl-5-phenylbenzene;methane
CID 143325792
1,4-bis[3-(3,5-dimethylphenyl)phenyl]-2-phenylbenzene
CID 59552818
(2R,4S,6R)-2-methyl-6-[3-(4-methylphenyl)phenyl]oxan-4-ol
CID 142057807
2-[3-(3-methylphenyl)phenyl]-1,3-dioxolane
CID 170874298

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene?
The IUPAC name of 1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene (CID 123830734) is 1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene.
What is the SMILES notation for 1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene?
The canonical SMILES for 1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene is Cc1cc(C)cc(-c2cccc(C3C=CC=CC3C)c2)c1.
What is the InChIKey of 1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene?
The InChIKey is GAEYGEQIGUUPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-15-11-16(2)13-20(12-15)18-8-6-9-19(14-18)21-10-5-4-7-17(21)3/h4-14,17,21H,1-3H3.
What are the key properties of 1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene?
1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene has a molecular weight of 274.41 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]benzene is sourced from PubChem (CID 123830734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).