10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

C45H37F3O5 — CID 66935384

IUPAC10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccccc2C4(C)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C45H37F3O5/c1-43(26-27-10-12-30(13-11-27)45(46,47)48)37-9-7-6-8-33(37)40-35-24-38(51-4)39(52-5)25-36(35)42-34(41(40)43)22-23-44(53-42,28-14-18-31(49-2)19-15-28)29-16-20-32(50-3)21-17-29/h6-25H,26H2,1-5H3
InChIKeyRMODQFXRCWDZCN-UHFFFAOYSA-N
MW714.78 g/mol
LogP10.77
Rot. Bonds8

About 10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene

10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (PubChem CID 66935384) has the molecular formula C45H37F3O5 and a molecular weight of 714.78 g/mol. Its IUPAC name is 10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
PubChem CID66935384
Molecular FormulaC45H37F3O5
Molecular Weight714.78 g/mol
Exact Mass714.26
IUPAC Name10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccccc2C4(C)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C45H37F3O5/c1-43(26-27-10-12-30(13-11-27)45(46,47)48)37-9-7-6-8-33(37)40-35-24-38(51-4)39(52-5)25-36(35)42-34(41(40)43)22-23-44(53-42,28-14-18-31(49-2)19-15-28)29-16-20-32(50-3)21-17-29/h6-25H,26H2,1-5H3
InChIKeyRMODQFXRCWDZCN-UHFFFAOYSA-N
XLogP10.77
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?
The IUPAC name of 10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene (CID 66935384) is 10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene.
What is the SMILES notation for 10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?
The canonical SMILES for 10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccccc2C4(C)Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?
The InChIKey is RMODQFXRCWDZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37F3O5/c1-43(26-27-10-12-30(13-11-27)45(46,47)48)37-9-7-6-8-33(37)40-35-24-38(51-4)39(52-5)25-36(35)42-34(41(40)43)22-23-44(53-42,28-14-18-31(49-2)19-15-28)29-16-20-32(50-3)21-17-29/h6-25H,26H2,1-5H3.
What are the key properties of 10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene?
10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene has a molecular weight of 714.78 g/mol, XLogP of 10.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-21-methyl-21-[[4-(trifluoromethyl)phenyl]methyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene is sourced from PubChem (CID 66935384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).