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

C37H28BrF3O4 — CID 58299233

IUPAC17-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccc(OC(F)(F)F)cc5c3O2)-c2cc(Br)ccc2C4(C)C)cc1
InChIInChI=1S/C37H28BrF3O4/c1-35(2)31-16-9-23(38)19-30(31)32-27-15-14-26(44-37(39,40)41)20-29(27)34-28(33(32)35)17-18-36(45-34,21-5-10-24(42-3)11-6-21)22-7-12-25(43-4)13-8-22/h5-20H,1-4H3
InChIKeyHAIRDJYTSSUDQX-UHFFFAOYSA-N
MW673.53 g/mol
LogP10.17
Rot. Bonds5

About 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

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 (PubChem CID 58299233) has the molecular formula C37H28BrF3O4 and a molecular weight of 673.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-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
PubChem CID58299233
Molecular FormulaC37H28BrF3O4
Molecular Weight673.53 g/mol
Exact Mass672.11
IUPAC Name17-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccc(OC(F)(F)F)cc5c3O2)-c2cc(Br)ccc2C4(C)C)cc1
InChIInChI=1S/C37H28BrF3O4/c1-35(2)31-16-9-23(38)19-30(31)32-27-15-14-26(44-37(39,40)41)20-29(27)34-28(33(32)35)17-18-36(45-34,21-5-10-24(42-3)11-6-21)22-7-12-25(43-4)13-8-22/h5-20H,1-4H3
InChIKeyHAIRDJYTSSUDQX-UHFFFAOYSA-N
XLogP10.17
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.53
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccc(OC(F)(F)F)cc5c3O2)-c2cc(Br)ccc2C4(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is HAIRDJYTSSUDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28BrF3O4/c1-35(2)31-16-9-23(38)19-30(31)32-27-15-14-26(44-37(39,40)41)20-29(27)34-28(33(32)35)17-18-36(45-34,21-5-10-24(42-3)11-6-21)22-7-12-25(43-4)13-8-22/h5-20H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 673.53 g/mol, XLogP of 10.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58299233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).