1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene

C28H31F3 — CID 134465066

IUPAC1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene
SMILESCCCC#Cc1cc2c(c(F)c1F)-c1c-2ccc(C2CCC(CCCCC)CC2)c1F
InChIInChI=1S/C28H31F3/c1-3-5-7-9-18-11-13-19(14-12-18)21-15-16-22-23-17-20(10-8-6-4-2)26(29)28(31)25(23)24(22)27(21)30/h15-19H,3-7,9,11-14H2,1-2H3
InChIKeyOZCRHCDYMIRJFU-UHFFFAOYSA-N
MW424.55 g/mol
LogP8.76
Rot. Bonds6

About 1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene

1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene (PubChem CID 134465066) has the molecular formula C28H31F3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene.

Molecular Properties

Compound Name1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene
PubChem CID134465066
Molecular FormulaC28H31F3
Molecular Weight424.55 g/mol
Exact Mass424.24
IUPAC Name1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene
SMILESCCCC#Cc1cc2c(c(F)c1F)-c1c-2ccc(C2CCC(CCCCC)CC2)c1F
InChIInChI=1S/C28H31F3/c1-3-5-7-9-18-11-13-19(14-12-18)21-15-16-22-23-17-20(10-8-6-4-2)26(29)28(31)25(23)24(22)27(21)30/h15-19H,3-7,9,11-14H2,1-2H3
InChIKeyOZCRHCDYMIRJFU-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-(4-butylcyclohexyl)-3-[2-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]ethyl]-1,2,8-trifluorobiphenylene
CID 134465173
2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile
CID 14548534
2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]benzonitrile
CID 14548547
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065275
1-[2,3-difluoro-4-(4-hexylcyclohexyl)phenyl]-4-ethenoxy-2,3-difluorobenzene
CID 134358776
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858890
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
2-(4-pentylcyclohexyl)bicyclo[3.1.0]hexa-1,3,5-triene
CID 174774005
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701

Frequently Asked Questions

What is the IUPAC name of 1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene?
The IUPAC name of 1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene (CID 134465066) is 1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene.
What is the SMILES notation for 1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene?
The canonical SMILES for 1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene is CCCC#Cc1cc2c(c(F)c1F)-c1c-2ccc(C2CCC(CCCCC)CC2)c1F.
What is the InChIKey of 1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene?
The InChIKey is OZCRHCDYMIRJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3/c1-3-5-7-9-18-11-13-19(14-12-18)21-15-16-22-23-17-20(10-8-6-4-2)26(29)28(31)25(23)24(22)27(21)30/h15-19H,3-7,9,11-14H2,1-2H3.
What are the key properties of 1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene?
1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene has a molecular weight of 424.55 g/mol, XLogP of 8.76, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8-trifluoro-7-(4-pentylcyclohexyl)-3-pent-1-ynylbiphenylene is sourced from PubChem (CID 134465066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).