19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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

C36H21BrF8O — CID 88536811

IUPAC19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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
SMILESCC1(C)c2c(Br)cccc2-c2c1c1c(c3c(C(F)(F)F)cc(C(F)(F)F)cc23)OC(c2ccc(F)cc2)(c2ccc(F)cc2)C=C1
InChIInChI=1S/C36H21BrF8O/c1-33(2)30-23(4-3-5-27(30)37)28-25-16-20(35(40,41)42)17-26(36(43,44)45)29(25)32-24(31(28)33)14-15-34(46-32,18-6-10-21(38)11-7-18)19-8-12-22(39)13-9-19/h3-17H,1-2H3
InChIKeyFYTOTVUGJQTSND-UHFFFAOYSA-N
MW701.45 g/mol
LogP11.57
Rot. Bonds2

About 19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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

19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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 88536811) has the molecular formula C36H21BrF8O and a molecular weight of 701.45 g/mol. Its IUPAC name is 19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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 Name19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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 CID88536811
Molecular FormulaC36H21BrF8O
Molecular Weight701.45 g/mol
Exact Mass700.06
IUPAC Name19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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
SMILESCC1(C)c2c(Br)cccc2-c2c1c1c(c3c(C(F)(F)F)cc(C(F)(F)F)cc23)OC(c2ccc(F)cc2)(c2ccc(F)cc2)C=C1
InChIInChI=1S/C36H21BrF8O/c1-33(2)30-23(4-3-5-27(30)37)28-25-16-20(35(40,41)42)17-26(36(43,44)45)29(25)32-24(31(28)33)14-15-34(46-32,18-6-10-21(38)11-7-18)19-8-12-22(39)13-9-19/h3-17H,1-2H3
InChIKeyFYTOTVUGJQTSND-UHFFFAOYSA-N
XLogP11.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.45
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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 19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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 88536811) is 19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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 19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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 19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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 CC1(C)c2c(Br)cccc2-c2c1c1c(c3c(C(F)(F)F)cc(C(F)(F)F)cc23)OC(c2ccc(F)cc2)(c2ccc(F)cc2)C=C1.
What is the InChIKey of 19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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 FYTOTVUGJQTSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BrF8O/c1-33(2)30-23(4-3-5-27(30)37)28-25-16-20(35(40,41)42)17-26(36(43,44)45)29(25)32-24(31(28)33)14-15-34(46-32,18-6-10-21(38)11-7-18)19-8-12-22(39)13-9-19/h3-17H,1-2H3.
What are the key properties of 19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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?
19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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 701.45 g/mol, XLogP of 11.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromo-5,5-bis(4-fluorophenyl)-21,21-dimethyl-9,11-bis(trifluoromethyl)-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 88536811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).