1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene

C48H50 — CID 144502837

IUPAC1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene
SMILESCc1cccc(-c2ccc(-c3ccc(CCCCCCCc4ccc(-c5cc(C)c(-c6cccc(C)c6)c(C)c5)cc4)cc3)cc2C)c1
InChIInChI=1S/C48H50/c1-34-13-11-17-44(29-34)47-28-27-43(31-36(47)3)41-23-19-39(20-24-41)15-9-7-6-8-10-16-40-21-25-42(26-22-40)46-32-37(4)48(38(5)33-46)45-18-12-14-35(2)30-45/h11-14,17-33H,6-10,15-16H2,1-5H3
InChIKeyGRJYNKHKLFQPFR-UHFFFAOYSA-N
MW626.93 g/mol
LogP13.63
Rot. Bonds12

About 1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene

1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene (PubChem CID 144502837) has the molecular formula C48H50 and a molecular weight of 626.93 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene
PubChem CID144502837
Molecular FormulaC48H50
Molecular Weight626.93 g/mol
Exact Mass626.39
IUPAC Name1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene
SMILESCc1cccc(-c2ccc(-c3ccc(CCCCCCCc4ccc(-c5cc(C)c(-c6cccc(C)c6)c(C)c5)cc4)cc3)cc2C)c1
InChIInChI=1S/C48H50/c1-34-13-11-17-44(29-34)47-28-27-43(31-36(47)3)41-23-19-39(20-24-41)15-9-7-6-8-10-16-40-21-25-42(26-22-40)46-32-37(4)48(38(5)33-46)45-18-12-14-35(2)30-45/h11-14,17-33H,6-10,15-16H2,1-5H3
InChIKeyGRJYNKHKLFQPFR-UHFFFAOYSA-N
XLogP13.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.93
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-methylphenyl)phenyl]propylphosphane
CID 143253756
2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene
CID 144502299
1-methyl-3-[4-(4-propylphenyl)phenyl]benzene
CID 123480159
1,3-dimethyl-2-(4-methylphenyl)benzene;1,3-dimethyl-5-(4-methylphenyl)benzene;2,4-dimethyl-1-(4-methylphenyl)benzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1,3,5-trimethyl-2-(4-methylphenyl)benzene
CID 161447273
1-methyl-3-[4-[[4-(3-methylphenyl)phenyl]methyl]phenyl]benzene
CID 142401875
N-methyl-1-[3-methyl-4-(3-methylphenyl)phenyl]methanamine
CID 66480423
1-(4-fluorophenyl)-4-[9-[4-(4-fluorophenyl)phenyl]nonyl]-2-methylbenzene
CID 155259476
1-(4-bromophenyl)-2-methyl-4-(4-pentylphenyl)benzene
CID 126599984
1-ethyl-4-(3-methylphenyl)benzene
CID 12641077
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
4-[4-(4-butylphenyl)-3-methylphenyl]phenol
CID 71093934

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene?
The IUPAC name of 1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene (CID 144502837) is 1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene.
What is the SMILES notation for 1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene?
The canonical SMILES for 1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene is Cc1cccc(-c2ccc(-c3ccc(CCCCCCCc4ccc(-c5cc(C)c(-c6cccc(C)c6)c(C)c5)cc4)cc3)cc2C)c1.
What is the InChIKey of 1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene?
The InChIKey is GRJYNKHKLFQPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50/c1-34-13-11-17-44(29-34)47-28-27-43(31-36(47)3)41-23-19-39(20-24-41)15-9-7-6-8-10-16-40-21-25-42(26-22-40)46-32-37(4)48(38(5)33-46)45-18-12-14-35(2)30-45/h11-14,17-33H,6-10,15-16H2,1-5H3.
What are the key properties of 1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene?
1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene has a molecular weight of 626.93 g/mol, XLogP of 13.63, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene is sourced from PubChem (CID 144502837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).