5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

C34H24F2O — CID 68530410

IUPAC5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(F)cc2)C=C1
InChIInChI=1S/C34H24F2O/c1-33(2)29-10-6-5-9-27(29)30-25-7-3-4-8-26(25)32-28(31(30)33)19-20-34(37-32,21-11-15-23(35)16-12-21)22-13-17-24(36)18-14-22/h3-20H,1-2H3
InChIKeyDYXFZJHFQCEBMG-UHFFFAOYSA-N
MW486.56 g/mol
LogP8.77
Rot. Bonds2

About 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (PubChem CID 68530410) has the molecular formula C34H24F2O and a molecular weight of 486.56 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
PubChem CID68530410
Molecular FormulaC34H24F2O
Molecular Weight486.56 g/mol
Exact Mass486.18
IUPAC Name5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(F)cc2)C=C1
InChIInChI=1S/C34H24F2O/c1-33(2)29-10-6-5-9-27(29)30-25-7-3-4-8-26(25)32-28(31(30)33)19-20-34(37-32,21-11-15-23(35)16-12-21)22-13-17-24(36)18-14-22/h3-20H,1-2H3
InChIKeyDYXFZJHFQCEBMG-UHFFFAOYSA-N
XLogP8.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?
The IUPAC name of 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (CID 68530410) is 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.
What is the SMILES notation for 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?
The canonical SMILES for 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1c1c(c3ccccc23)OC(c2ccc(F)cc2)(c2ccc(F)cc2)C=C1.
What is the InChIKey of 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?
The InChIKey is DYXFZJHFQCEBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F2O/c1-33(2)29-10-6-5-9-27(29)30-25-7-3-4-8-26(25)32-28(31(30)33)19-20-34(37-32,21-11-15-23(35)16-12-21)22-13-17-24(36)18-14-22/h3-20H,1-2H3.
What are the key properties of 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?
5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene has a molecular weight of 486.56 g/mol, XLogP of 8.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 68530410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).