1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene

C39H46F2 — CID 144502815

IUPAC1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1-c1ccc(CCCCCCCc2ccc(-c3c(C)cc(F)cc3C)c(C)c2C)c(C)c1C
InChIInChI=1S/C39H46F2/c1-24-20-34(40)21-25(2)38(24)36-18-16-32(28(5)30(36)7)14-12-10-9-11-13-15-33-17-19-37(31(8)29(33)6)39-26(3)22-35(41)23-27(39)4/h16-23H,9-15H2,1-8H3
InChIKeyFJCMNTMLTQWYRB-UHFFFAOYSA-N
MW552.79 g/mol
LogP11.50
Rot. Bonds10

About 1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene

1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene (PubChem CID 144502815) has the molecular formula C39H46F2 and a molecular weight of 552.79 g/mol. Its IUPAC name is 1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene
PubChem CID144502815
Molecular FormulaC39H46F2
Molecular Weight552.79 g/mol
Exact Mass552.36
IUPAC Name1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1-c1ccc(CCCCCCCc2ccc(-c3c(C)cc(F)cc3C)c(C)c2C)c(C)c1C
InChIInChI=1S/C39H46F2/c1-24-20-34(40)21-25(2)38(24)36-18-16-32(28(5)30(36)7)14-12-10-9-11-13-15-33-17-19-37(31(8)29(33)6)39-26(3)22-35(41)23-27(39)4/h16-23H,9-15H2,1-8H3
InChIKeyFJCMNTMLTQWYRB-UHFFFAOYSA-N
XLogP11.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 511.50
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

5-fluoro-2-[4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,6-dimethylphenyl]heptyl]-3,5-dimethylphenyl]-1,3-dimethylbenzene
CID 144502251
4-fluoro-2-methyl-1-pentylbenzene
CID 57094925
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
4-(4-fluoro-2-methylphenyl)butan-1-ol
CID 54363918
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
5-fluoro-2-(4-fluoro-2,6-dimethylphenyl)aniline
CID 107627301
N-[[4-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]methyl]ethanamine
CID 106879378
3-butyl-1,2,8-trifluoro-7-pentylbiphenylene
CID 134464976
azane;1-(chloromethyl)-2,3-dimethyl-4-octylbenzene
CID 67829862
4-(3,5-difluoro-2-methylphenyl)butan-1-amine
CID 117288653
N-[[5-chloro-2-(4-fluoro-2,6-dimethylphenyl)phenyl]methyl]cyclopropanamine
CID 106879368
3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
CID 106879243

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene?
The IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene (CID 144502815) is 1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene?
The canonical SMILES for 1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene is Cc1cc(F)cc(C)c1-c1ccc(CCCCCCCc2ccc(-c3c(C)cc(F)cc3C)c(C)c2C)c(C)c1C.
What is the InChIKey of 1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene?
The InChIKey is FJCMNTMLTQWYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F2/c1-24-20-34(40)21-25(2)38(24)36-18-16-32(28(5)30(36)7)14-12-10-9-11-13-15-33-17-19-37(31(8)29(33)6)39-26(3)22-35(41)23-27(39)4/h16-23H,9-15H2,1-8H3.
What are the key properties of 1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene?
1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene has a molecular weight of 552.79 g/mol, XLogP of 11.50, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,6-dimethylphenyl)-4-[7-[4-(4-fluoro-2,6-dimethylphenyl)-2,3-dimethylphenyl]heptyl]-2,3-dimethylbenzene is sourced from PubChem (CID 144502815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).