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

C42H42 — CID 145190096

IUPAC1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene
SMILESCC1=C(c2cccc(-c3ccc(C4=CCC(C)C=C4)cc3-c3cccc(-c4cc(C)ccc4C)c3C)c2C)CCC=C1
InChIInChI=1S/C42H42/c1-27-18-21-33(22-19-27)34-23-24-40(37-14-9-13-36(31(37)5)35-12-8-7-11-29(35)3)42(26-34)39-16-10-15-38(32(39)6)41-25-28(2)17-20-30(41)4/h7,9-11,13-18,20-27H,8,12,19H2,1-6H3
InChIKeyHCAWFVLMCRQNSH-UHFFFAOYSA-N
MW546.80 g/mol
LogP12.02
Rot. Bonds5

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

1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene (PubChem CID 145190096) has the molecular formula C42H42 and a molecular weight of 546.80 g/mol. Its IUPAC name is 1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene.

Molecular Properties

Compound Name1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene
PubChem CID145190096
Molecular FormulaC42H42
Molecular Weight546.80 g/mol
Exact Mass546.33
IUPAC Name1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene
SMILESCC1=C(c2cccc(-c3ccc(C4=CCC(C)C=C4)cc3-c3cccc(-c4cc(C)ccc4C)c3C)c2C)CCC=C1
InChIInChI=1S/C42H42/c1-27-18-21-33(22-19-27)34-23-24-40(37-14-9-13-36(31(37)5)35-12-8-7-11-29(35)3)42(26-34)39-16-10-15-38(32(39)6)41-25-28(2)17-20-30(41)4/h7,9-11,13-18,20-27H,8,12,19H2,1-6H3
InChIKeyHCAWFVLMCRQNSH-UHFFFAOYSA-N
XLogP12.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene with MolForge

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Related Compounds

butan-2-ylbenzene;2-cyclobutyl-1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylcyclohexa-1,5-dien-1-yl)benzene;ethane;3-[4-methyl-3-(2-methylphenyl)phenyl]-9-propyl-9H-fluorene
CID 145306499
2-dibenzothiophen-2-yl-7-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-1,3-benzothiazole;1-methyl-2-(2-methylcyclohexa-1,3-dien-1-yl)benzene;1-methyl-2-(2-methylcyclohexen-1-yl)benzene
CID 144624225
1-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)benzene
CID 142604826
2-(4-methylcyclohexa-1,5-dien-1-yl)-5-[4-[5-(4-methylphenyl)thiophen-2-yl]phenyl]thiophene
CID 142352355
2-[4-[4-methyl-3-[2-[2-(2-methylphenyl)phenyl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]-4,6-bis(4-phenylphenyl)pyrimidine
CID 130380039
1-(4-methylcyclohexa-1,5-dien-1-yl)-3-nitrosobenzene
CID 166979676
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487
1,4-dimethyl-2-(2-methylcyclohexa-1,5-dien-1-yl)benzene
CID 144508719
[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]methanamine
CID 143064317
N-[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-methylphenyl)-9,9-diphenyl-7-(2-phenylphenyl)fluoren-2-amine
CID 144950157
1-methyl-4-[2-methyl-3-(2-methylphenyl)phenyl]-2-(2-methylphenyl)benzene
CID 144952887
2-(4-methylcyclohexa-1,5-dien-1-yl)-9H-carbazole
CID 167223460

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene?
The IUPAC name of 1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene (CID 145190096) is 1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene.
What is the SMILES notation for 1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene?
The canonical SMILES for 1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene is CC1=C(c2cccc(-c3ccc(C4=CCC(C)C=C4)cc3-c3cccc(-c4cc(C)ccc4C)c3C)c2C)CCC=C1.
What is the InChIKey of 1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene?
The InChIKey is HCAWFVLMCRQNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42/c1-27-18-21-33(22-19-27)34-23-24-40(37-14-9-13-36(31(37)5)35-12-8-7-11-29(35)3)42(26-34)39-16-10-15-38(32(39)6)41-25-28(2)17-20-30(41)4/h7,9-11,13-18,20-27H,8,12,19H2,1-6H3.
What are the key properties of 1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene?
1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene has a molecular weight of 546.80 g/mol, XLogP of 12.02, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-[2-methyl-3-[5-(4-methylcyclohexa-1,5-dien-1-yl)-2-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]benzene is sourced from PubChem (CID 145190096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).