17-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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

C41H36BrF3O3 — CID 123940166

IUPAC17-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(Br)cc(C)c2C4(C)C)cc1
InChIInChI=1S/C41H36BrF3O3/c1-6-7-20-47-30-15-10-26(11-16-30)40(25-8-13-29(46-5)14-9-25)19-18-32-37-35(34-23-28(42)21-24(2)36(34)39(37,3)4)31-17-12-27(41(43,44)45)22-33(31)38(32)48-40/h8-19,21-23H,6-7,20H2,1-5H3
InChIKeyPFSXZQMLFOYAEK-UHFFFAOYSA-N
MW713.63 g/mol
LogP11.77
Rot. Bonds7

About 17-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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 123940166) has the molecular formula C41H36BrF3O3 and a molecular weight of 713.63 g/mol. Its IUPAC name is 17-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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 CID123940166
Molecular FormulaC41H36BrF3O3
Molecular Weight713.63 g/mol
Exact Mass712.18
IUPAC Name17-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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
SMILESCCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(Br)cc(C)c2C4(C)C)cc1
InChIInChI=1S/C41H36BrF3O3/c1-6-7-20-47-30-15-10-26(11-16-30)40(25-8-13-29(46-5)14-9-25)19-18-32-37-35(34-23-28(42)21-24(2)36(34)39(37,3)4)31-17-12-27(41(43,44)45)22-33(31)38(32)48-40/h8-19,21-23H,6-7,20H2,1-5H3
InChIKeyPFSXZQMLFOYAEK-UHFFFAOYSA-N
XLogP11.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.63
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 17-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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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Related Compounds

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CID 154574400
7-(1-Adamantyl)-6-(4-fluorobenzyl)oxy-2-bromonaphthalene
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4-Bromo-1-[4-bromo-2-[[2-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]methyl]naphthalen-1-yl]oxy-2-[[2-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]methyl]naphthalene
CID 23469700
9,9-Bis(3,4-dimethylphenyl)fluorene;4-[4-[2-[4-(3,4-dimethylphenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-1,2-dimethylbenzene;1,2,5,6-tetramethylnaphthalene;2,3,6,7-tetramethylnaphthalene
CID 54487972
2-[[4-Bromo-2-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]methyl]-1-[2-[[4-bromo-2-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)phenyl]methyl]naphthalen-1-yl]oxynaphthalene
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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
CID 58283018

Frequently Asked Questions

What is the IUPAC name of 17-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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 123940166) is 17-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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 CCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(Br)cc(C)c2C4(C)C)cc1.
What is the InChIKey of 17-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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 PFSXZQMLFOYAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36BrF3O3/c1-6-7-20-47-30-15-10-26(11-16-30)40(25-8-13-29(46-5)14-9-25)19-18-32-37-35(34-23-28(42)21-24(2)36(34)39(37,3)4)31-17-12-27(41(43,44)45)22-33(31)38(32)48-40/h8-19,21-23H,6-7,20H2,1-5H3.
What are the key properties of 17-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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 713.63 g/mol, XLogP of 11.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-bromo-5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-19,21,21-trimethyl-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 123940166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).