17-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 88537016

IUPAC17-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)c2ccc(Br)cc2-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)27-12-7-21(37)17-25(27)29-26-15-20(35(40,41)42)16-28(36(43,44)45)30(26)32-24(31(29)33)13-14-34(46-32,18-3-8-22(38)9-4-18)19-5-10-23(39)11-6-19/h3-17H,1-2H3
InChIKeyDSEPQNNZGHDSHG-UHFFFAOYSA-N
MW701.45 g/mol
LogP11.57
Rot. Bonds2

About 17-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

17-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 88537016) has the molecular formula C36H21BrF8O and a molecular weight of 701.45 g/mol. Its IUPAC name is 17-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 Name17-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 CID88537016
Molecular FormulaC36H21BrF8O
Molecular Weight701.45 g/mol
Exact Mass700.06
IUPAC Name17-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)c2ccc(Br)cc2-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)27-12-7-21(37)17-25(27)29-26-15-20(35(40,41)42)16-28(36(43,44)45)30(26)32-24(31(29)33)13-14-34(46-32,18-3-8-22(38)9-4-18)19-5-10-23(39)11-6-19/h3-17H,1-2H3
InChIKeyDSEPQNNZGHDSHG-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 17-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

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Related Compounds

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2,7-Dibromo-9,9-bis[4-[8-(2,3,4,5,6-pentafluorophenoxy)octoxy]phenyl]fluorene
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2-[4-[19-Bromo-5,5-bis(4-fluorophenyl)-10,21,21-trimethyl-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-nonaen-17-yl]phenyl]-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethanone
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[4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(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-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
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17-Bromo-21-butyl-9,11-difluoro-5,5-bis(4-methoxyphenyl)-21-methyl-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
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17-Bromo-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-10-(trifluoromethoxy)-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 58299233

Frequently Asked Questions

What is the IUPAC name of 17-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 17-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 88537016) is 17-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 17-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 17-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)c2ccc(Br)cc2-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 17-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 DSEPQNNZGHDSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BrF8O/c1-33(2)27-12-7-21(37)17-25(27)29-26-15-20(35(40,41)42)16-28(36(43,44)45)30(26)32-24(31(29)33)13-14-34(46-32,18-3-8-22(38)9-4-18)19-5-10-23(39)11-6-19/h3-17H,1-2H3.
What are the key properties of 17-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?
17-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 17-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 88537016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).