17,19-dibromo-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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

C36H25Br2F3O2 — CID 67971675

IUPAC17,19-dibromo-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(Br)cc(Br)c2C4(C)C)cc1
InChIInChI=1S/C36H25Br2F3O2/c1-34(2)31-28(18-23(37)19-29(31)38)30-25-14-11-22(36(39,40)41)17-27(25)33-26(32(30)34)15-16-35(43-33,20-7-5-4-6-8-20)21-9-12-24(42-3)13-10-21/h4-19H,1-3H3
InChIKeyJPKHVQFKAWBLPW-UHFFFAOYSA-N
MW706.40 g/mol
LogP11.05
Rot. Bonds3

About 17,19-dibromo-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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 67971675) has the molecular formula C36H25Br2F3O2 and a molecular weight of 706.40 g/mol. Its IUPAC name is 17,19-dibromo-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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 CID67971675
Molecular FormulaC36H25Br2F3O2
Molecular Weight706.40 g/mol
Exact Mass704.02
IUPAC Name17,19-dibromo-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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
SMILESCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(Br)cc(Br)c2C4(C)C)cc1
InChIInChI=1S/C36H25Br2F3O2/c1-34(2)31-28(18-23(37)19-29(31)38)30-25-14-11-22(36(39,40)41)17-27(25)33-26(32(30)34)15-16-35(43-33,20-7-5-4-6-8-20)21-9-12-24(42-3)13-10-21/h4-19H,1-3H3
InChIKeyJPKHVQFKAWBLPW-UHFFFAOYSA-N
XLogP11.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.40
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 17,19-dibromo-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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 67971675) is 17,19-dibromo-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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 COc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(Br)cc(Br)c2C4(C)C)cc1.
What is the InChIKey of 17,19-dibromo-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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 JPKHVQFKAWBLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25Br2F3O2/c1-34(2)31-28(18-23(37)19-29(31)38)30-25-14-11-22(36(39,40)41)17-27(25)33-26(32(30)34)15-16-35(43-33,20-7-5-4-6-8-20)21-9-12-24(42-3)13-10-21/h4-19H,1-3H3.
What are the key properties of 17,19-dibromo-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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 706.40 g/mol, XLogP of 11.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-dibromo-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-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 67971675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).