17,19-dibromo-5,5-bis(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-nonaene

C35H21Br2F5O — CID 88536390

IUPAC17,19-dibromo-5,5-bis(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-nonaene
SMILESCC1(C)c2c(Br)cc(Br)cc2-c2c1c1c(c3cc(C(F)(F)F)ccc23)OC(c2ccc(F)cc2)(c2ccc(F)cc2)C=C1
InChIInChI=1S/C35H21Br2F5O/c1-33(2)30-27(16-21(36)17-28(30)37)29-24-12-7-20(35(40,41)42)15-26(24)32-25(31(29)33)13-14-34(43-32,18-3-8-22(38)9-4-18)19-5-10-23(39)11-6-19/h3-17H,1-2H3
InChIKeyHPWMGKPDPCEBQV-UHFFFAOYSA-N
MW712.35 g/mol
LogP11.32
Rot. Bonds2

About 17,19-dibromo-5,5-bis(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-nonaene

17,19-dibromo-5,5-bis(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-nonaene (PubChem CID 88536390) has the molecular formula C35H21Br2F5O and a molecular weight of 712.35 g/mol. Its IUPAC name is 17,19-dibromo-5,5-bis(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-nonaene.

Molecular Properties

Compound Name17,19-dibromo-5,5-bis(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-nonaene
PubChem CID88536390
Molecular FormulaC35H21Br2F5O
Molecular Weight712.35 g/mol
Exact Mass709.99
IUPAC Name17,19-dibromo-5,5-bis(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-nonaene
SMILESCC1(C)c2c(Br)cc(Br)cc2-c2c1c1c(c3cc(C(F)(F)F)ccc23)OC(c2ccc(F)cc2)(c2ccc(F)cc2)C=C1
InChIInChI=1S/C35H21Br2F5O/c1-33(2)30-27(16-21(36)17-28(30)37)29-24-12-7-20(35(40,41)42)15-26(24)32-25(31(29)33)13-14-34(43-32,18-3-8-22(38)9-4-18)19-5-10-23(39)11-6-19/h3-17H,1-2H3
InChIKeyHPWMGKPDPCEBQV-UHFFFAOYSA-N
XLogP11.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.35
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 17,19-dibromo-5,5-bis(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-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-dibromo-5,5-bis(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-nonaene?
The IUPAC name of 17,19-dibromo-5,5-bis(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-nonaene (CID 88536390) is 17,19-dibromo-5,5-bis(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-nonaene.
What is the SMILES notation for 17,19-dibromo-5,5-bis(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-nonaene?
The canonical SMILES for 17,19-dibromo-5,5-bis(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-nonaene is CC1(C)c2c(Br)cc(Br)cc2-c2c1c1c(c3cc(C(F)(F)F)ccc23)OC(c2ccc(F)cc2)(c2ccc(F)cc2)C=C1.
What is the InChIKey of 17,19-dibromo-5,5-bis(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-nonaene?
The InChIKey is HPWMGKPDPCEBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21Br2F5O/c1-33(2)30-27(16-21(36)17-28(30)37)29-24-12-7-20(35(40,41)42)15-26(24)32-25(31(29)33)13-14-34(43-32,18-3-8-22(38)9-4-18)19-5-10-23(39)11-6-19/h3-17H,1-2H3.
What are the key properties of 17,19-dibromo-5,5-bis(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-nonaene?
17,19-dibromo-5,5-bis(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-nonaene has a molecular weight of 712.35 g/mol, XLogP of 11.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-dibromo-5,5-bis(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-nonaene is sourced from PubChem (CID 88536390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).