9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene

C36H28F2O3 — CID 67972051

IUPAC9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(F)cc(F)c5c3O2)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C36H28F2O3/c1-35(2)29-8-6-5-7-26(29)31-28-19-23(37)20-30(38)32(28)34-27(33(31)35)17-18-36(41-34,21-9-13-24(39-3)14-10-21)22-11-15-25(40-4)16-12-22/h5-20H,1-4H3
InChIKeyKWJJLAOMHCLYAU-UHFFFAOYSA-N
MW546.61 g/mol
LogP8.79
Rot. Bonds4

About 9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene

9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene (PubChem CID 67972051) has the molecular formula C36H28F2O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is 9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene.

Molecular Properties

Compound Name9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
PubChem CID67972051
Molecular FormulaC36H28F2O3
Molecular Weight546.61 g/mol
Exact Mass546.20
IUPAC Name9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(F)cc(F)c5c3O2)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C36H28F2O3/c1-35(2)29-8-6-5-7-26(29)31-28-19-23(37)20-30(38)32(28)34-27(33(31)35)17-18-36(41-34,21-9-13-24(39-3)14-10-21)22-11-15-25(40-4)16-12-22/h5-20H,1-4H3
InChIKeyKWJJLAOMHCLYAU-UHFFFAOYSA-N
XLogP8.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?
The IUPAC name of 9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene (CID 67972051) is 9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene.
What is the SMILES notation for 9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?
The canonical SMILES for 9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(F)cc(F)c5c3O2)-c2ccccc2C4(C)C)cc1.
What is the InChIKey of 9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?
The InChIKey is KWJJLAOMHCLYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F2O3/c1-35(2)29-8-6-5-7-26(29)31-28-19-23(37)20-30(38)32(28)34-27(33(31)35)17-18-36(41-34,21-9-13-24(39-3)14-10-21)22-11-15-25(40-4)16-12-22/h5-20H,1-4H3.
What are the key properties of 9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene?
9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene has a molecular weight of 546.61 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-difluoro-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene is sourced from PubChem (CID 67972051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).