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

C36H24BrF5O — CID 88542663

IUPAC19-bromo-5,5-bis(4-fluorophenyl)-11,21,21-trimethyl-9-(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
SMILESCc1cc(C(F)(F)F)c2c3c(c4c(c2c1)-c1cccc(Br)c1C4(C)C)C=CC(c1ccc(F)cc1)(c1ccc(F)cc1)O3
InChIInChI=1S/C36H24BrF5O/c1-19-17-26-29-24-5-4-6-28(37)31(24)34(2,3)32(29)25-15-16-35(20-7-11-22(38)12-8-20,21-9-13-23(39)14-10-21)43-33(25)30(26)27(18-19)36(40,41)42/h4-18H,1-3H3
InChIKeySYKMLPDKBRVAKC-UHFFFAOYSA-N
MW647.48 g/mol
LogP10.86
Rot. Bonds2

About 19-bromo-5,5-bis(4-fluorophenyl)-11,21,21-trimethyl-9-(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)-11,21,21-trimethyl-9-(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 88542663) has the molecular formula C36H24BrF5O and a molecular weight of 647.48 g/mol. Its IUPAC name is 19-bromo-5,5-bis(4-fluorophenyl)-11,21,21-trimethyl-9-(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)-11,21,21-trimethyl-9-(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 CID88542663
Molecular FormulaC36H24BrF5O
Molecular Weight647.48 g/mol
Exact Mass646.09
IUPAC Name19-bromo-5,5-bis(4-fluorophenyl)-11,21,21-trimethyl-9-(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
SMILESCc1cc(C(F)(F)F)c2c3c(c4c(c2c1)-c1cccc(Br)c1C4(C)C)C=CC(c1ccc(F)cc1)(c1ccc(F)cc1)O3
InChIInChI=1S/C36H24BrF5O/c1-19-17-26-29-24-5-4-6-28(37)31(24)34(2,3)32(29)25-15-16-35(20-7-11-22(38)12-8-20,21-9-13-23(39)14-10-21)43-33(25)30(26)27(18-19)36(40,41)42/h4-18H,1-3H3
InChIKeySYKMLPDKBRVAKC-UHFFFAOYSA-N
XLogP10.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.48
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 19-bromo-5,5-bis(4-fluorophenyl)-11,21,21-trimethyl-9-(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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Frequently Asked Questions

What is the IUPAC name of 19-bromo-5,5-bis(4-fluorophenyl)-11,21,21-trimethyl-9-(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)-11,21,21-trimethyl-9-(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 88542663) is 19-bromo-5,5-bis(4-fluorophenyl)-11,21,21-trimethyl-9-(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)-11,21,21-trimethyl-9-(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)-11,21,21-trimethyl-9-(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 Cc1cc(C(F)(F)F)c2c3c(c4c(c2c1)-c1cccc(Br)c1C4(C)C)C=CC(c1ccc(F)cc1)(c1ccc(F)cc1)O3.
What is the InChIKey of 19-bromo-5,5-bis(4-fluorophenyl)-11,21,21-trimethyl-9-(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 SYKMLPDKBRVAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BrF5O/c1-19-17-26-29-24-5-4-6-28(37)31(24)34(2,3)32(29)25-15-16-35(20-7-11-22(38)12-8-20,21-9-13-23(39)14-10-21)43-33(25)30(26)27(18-19)36(40,41)42/h4-18H,1-3H3.
What are the key properties of 19-bromo-5,5-bis(4-fluorophenyl)-11,21,21-trimethyl-9-(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)-11,21,21-trimethyl-9-(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 647.48 g/mol, XLogP of 10.86, 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)-11,21,21-trimethyl-9-(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 88542663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).