2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene

C48H48F2 — CID 144502299

IUPAC2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene
SMILESCc1cc(-c2ccc(-c3ccc(CCCCCCCc4cc(C)c(-c5ccc(-c6ccc(F)c(C)c6)cc5)c(C)c4)cc3C)cc2)ccc1F
InChIInChI=1S/C48H48F2/c1-32-27-37(13-24-45(32)41-18-14-39(15-19-41)43-22-25-46(49)33(2)30-43)11-9-7-6-8-10-12-38-28-35(4)48(36(5)29-38)42-20-16-40(17-21-42)44-23-26-47(50)34(3)31-44/h13-31H,6-12H2,1-5H3
InChIKeyBEBOMZOSSXKEMA-UHFFFAOYSA-N
MW662.91 g/mol
LogP13.91
Rot. Bonds12

About 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene

2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene (PubChem CID 144502299) has the molecular formula C48H48F2 and a molecular weight of 662.91 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene
PubChem CID144502299
Molecular FormulaC48H48F2
Molecular Weight662.91 g/mol
Exact Mass662.37
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene
SMILESCc1cc(-c2ccc(-c3ccc(CCCCCCCc4cc(C)c(-c5ccc(-c6ccc(F)c(C)c6)cc5)c(C)c4)cc3C)cc2)ccc1F
InChIInChI=1S/C48H48F2/c1-32-27-37(13-24-45(32)41-18-14-39(15-19-41)43-22-25-46(49)33(2)30-43)11-9-7-6-8-10-12-38-28-35(4)48(36(5)29-38)42-20-16-40(17-21-42)44-23-26-47(50)34(3)31-44/h13-31H,6-12H2,1-5H3
InChIKeyBEBOMZOSSXKEMA-UHFFFAOYSA-N
XLogP13.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 513.91
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

1-(4-fluorophenyl)-4-[9-[4-(4-fluorophenyl)phenyl]nonyl]-2-methylbenzene
CID 155259476
1,3-dimethyl-5-[4-[7-[4-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]heptyl]phenyl]-2-(3-methylphenyl)benzene
CID 144502837
2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
CID 155259559
1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
CID 167697950
1-fluoro-4-[4-[4-[7-[4-[4-(4-fluoro-2,3-dimethylphenyl)-2,6-dimethylphenyl]-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-3,5-dimethylphenyl]-2,3-dimethylbenzene
CID 144502766
1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
CID 126611194
2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260684
1-(4-bromophenyl)-2-methyl-4-(4-pentylphenyl)benzene
CID 126599984
1,2-difluoro-4-[2-fluoro-4-[5-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
CID 167608269
5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 144502444
4-[4-(4-butylphenyl)-3-methylphenyl]phenol
CID 71093934
4-(4-methoxyphenyl)-2-methyl-1-(4-pentylphenyl)benzene
CID 126599983

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene (CID 144502299) is 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene is Cc1cc(-c2ccc(-c3ccc(CCCCCCCc4cc(C)c(-c5ccc(-c6ccc(F)c(C)c6)cc5)c(C)c4)cc3C)cc2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene?
The InChIKey is BEBOMZOSSXKEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F2/c1-32-27-37(13-24-45(32)41-18-14-39(15-19-41)43-22-25-46(49)33(2)30-43)11-9-7-6-8-10-12-38-28-35(4)48(36(5)29-38)42-20-16-40(17-21-42)44-23-26-47(50)34(3)31-44/h13-31H,6-12H2,1-5H3.
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene?
2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene has a molecular weight of 662.91 g/mol, XLogP of 13.91, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)phenyl]-5-[7-[4-[4-(4-fluoro-3-methylphenyl)phenyl]-3-methylphenyl]heptyl]-1,3-dimethylbenzene is sourced from PubChem (CID 144502299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).