1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene

C28H16F6O — CID 138984107

IUPAC1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)(F)c1cc2c(cc1C(F)(F)F)C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H16F6O/c29-27(30,31)23-15-21-22(16-24(23)28(32,33)34)26(18-11-5-2-6-12-18)20-14-8-7-13-19(20)25(21,35-26)17-9-3-1-4-10-17/h1-16H
InChIKeyUOCWVOFXBVGKNY-UHFFFAOYSA-N
MW482.42 g/mol
LogP7.65
Rot. Bonds2

About 1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene

1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene (PubChem CID 138984107) has the molecular formula C28H16F6O and a molecular weight of 482.42 g/mol. Its IUPAC name is 1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene
PubChem CID138984107
Molecular FormulaC28H16F6O
Molecular Weight482.42 g/mol
Exact Mass482.11
IUPAC Name1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)(F)c1cc2c(cc1C(F)(F)F)C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H16F6O/c29-27(30,31)23-15-21-22(16-24(23)28(32,33)34)26(18-11-5-2-6-12-18)20-14-8-7-13-19(20)25(21,35-26)17-9-3-1-4-10-17/h1-16H
InChIKeyUOCWVOFXBVGKNY-UHFFFAOYSA-N
XLogP7.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene (CID 138984107) is 1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene is FC(F)(F)c1cc2c(cc1C(F)(F)F)C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21.
What is the InChIKey of 1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene?
The InChIKey is UOCWVOFXBVGKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6O/c29-27(30,31)23-15-21-22(16-24(23)28(32,33)34)26(18-11-5-2-6-12-18)20-14-8-7-13-19(20)25(21,35-26)17-9-3-1-4-10-17/h1-16H.
What are the key properties of 1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene?
1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene has a molecular weight of 482.42 g/mol, XLogP of 7.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diphenyl-4,5-bis(trifluoromethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 138984107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).