9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

C41H30F2O2 — CID 67972564

IUPAC9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5cc(F)cc(F)c5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1
InChIInChI=1S/C41H30F2O2/c1-40(2)34-22-26(25-10-6-4-7-11-25)14-19-31(34)36-33-23-29(42)24-35(43)37(33)39-32(38(36)40)20-21-41(45-39,27-12-8-5-9-13-27)28-15-17-30(44-3)18-16-28/h4-24H,1-3H3
InChIKeyHQMNBNMSGUDTSK-UHFFFAOYSA-N
MW592.69 g/mol
LogP10.45
Rot. Bonds4

About 9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (PubChem CID 67972564) has the molecular formula C41H30F2O2 and a molecular weight of 592.69 g/mol. Its IUPAC name is 9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
PubChem CID67972564
Molecular FormulaC41H30F2O2
Molecular Weight592.69 g/mol
Exact Mass592.22
IUPAC Name9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5cc(F)cc(F)c5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1
InChIInChI=1S/C41H30F2O2/c1-40(2)34-22-26(25-10-6-4-7-11-25)14-19-31(34)36-33-23-29(42)24-35(43)37(33)39-32(38(36)40)20-21-41(45-39,27-12-8-5-9-13-27)28-15-17-30(44-3)18-16-28/h4-24H,1-3H3
InChIKeyHQMNBNMSGUDTSK-UHFFFAOYSA-N
XLogP10.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
The IUPAC name of 9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (CID 67972564) is 9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.
What is the SMILES notation for 9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
The canonical SMILES for 9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is COc1ccc(C2(c3ccccc3)C=Cc3c4c(c5cc(F)cc(F)c5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1.
What is the InChIKey of 9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
The InChIKey is HQMNBNMSGUDTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30F2O2/c1-40(2)34-22-26(25-10-6-4-7-11-25)14-19-31(34)36-33-23-29(42)24-35(43)37(33)39-32(38(36)40)20-21-41(45-39,27-12-8-5-9-13-27)28-15-17-30(44-3)18-16-28/h4-24H,1-3H3.
What are the key properties of 9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?
9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene has a molecular weight of 592.69 g/mol, XLogP of 10.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is sourced from PubChem (CID 67972564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).