7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene

C41H49F5 — CID 134465173

IUPAC7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene
SMILESCCCCCC1CCC(c2ccc(CCc3cc4c(c(F)c3F)-c3c-4ccc(C4CCC(CCCC)CC4)c3F)c(F)c2F)CC1
InChIInChI=1S/C41H49F5/c1-3-5-7-9-26-12-16-28(17-13-26)32-21-20-29(37(42)40(32)45)18-19-30-24-34-33-23-22-31(27-14-10-25(11-15-27)8-6-4-2)39(44)35(33)36(34)41(46)38(30)43/h20-28H,3-19H2,1-2H3
InChIKeyYAAICGJKAZUJMA-UHFFFAOYSA-N
MW636.83 g/mol
LogP13.13
Rot. Bonds12

About 7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene

7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene (PubChem CID 134465173) has the molecular formula C41H49F5 and a molecular weight of 636.83 g/mol. Its IUPAC name is 7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene.

Molecular Properties

Compound Name7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene
PubChem CID134465173
Molecular FormulaC41H49F5
Molecular Weight636.83 g/mol
Exact Mass636.38
IUPAC Name7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene
SMILESCCCCCC1CCC(c2ccc(CCc3cc4c(c(F)c3F)-c3c-4ccc(C4CCC(CCCC)CC4)c3F)c(F)c2F)CC1
InChIInChI=1S/C41H49F5/c1-3-5-7-9-26-12-16-28(17-13-26)32-21-20-29(37(42)40(32)45)18-19-30-24-34-33-23-22-31(27-14-10-25(11-15-27)8-6-4-2)39(44)35(33)36(34)41(46)38(30)43/h20-28H,3-19H2,1-2H3
InChIKeyYAAICGJKAZUJMA-UHFFFAOYSA-N
XLogP13.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 513.13
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-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene
CID 134465066
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242
1-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730642
1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene
CID 134465089
1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene
CID 134465165
1-[(E)-4-chlorobut-3-enyl]-2,3-difluoro-4-(4-octylcyclohexyl)benzene
CID 18656468
2,3-difluoro-1-propyl-4-(4-propylcyclohexyl)benzene
CID 19103623
1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-2,3-difluoro-4-[(Z)-pent-2-enyl]benzene
CID 134358783
3-butyl-1,2,8-trifluoro-7-pentylbiphenylene
CID 134464976

Frequently Asked Questions

What is the IUPAC name of 7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene?
The IUPAC name of 7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene (CID 134465173) is 7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene.
What is the SMILES notation for 7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene?
The canonical SMILES for 7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene is CCCCCC1CCC(c2ccc(CCc3cc4c(c(F)c3F)-c3c-4ccc(C4CCC(CCCC)CC4)c3F)c(F)c2F)CC1.
What is the InChIKey of 7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene?
The InChIKey is YAAICGJKAZUJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F5/c1-3-5-7-9-26-12-16-28(17-13-26)32-21-20-29(37(42)40(32)45)18-19-30-24-34-33-23-22-31(27-14-10-25(11-15-27)8-6-4-2)39(44)35(33)36(34)41(46)38(30)43/h20-28H,3-19H2,1-2H3.
What are the key properties of 7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene?
7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene has a molecular weight of 636.83 g/mol, XLogP of 13.13, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene is sourced from PubChem (CID 134465173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).