11,21,21-trimethyl-5,5-diphenyl-19-(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

C36H27F3O — CID 70451195

IUPAC11,21,21-trimethyl-5,5-diphenyl-19-(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
SMILESCc1ccc2c3c(c4c(c2c1)-c1cccc(C(F)(F)F)c1C4(C)C)C=CC(c1ccccc1)(c1ccccc1)O3
InChIInChI=1S/C36H27F3O/c1-22-17-18-25-28(21-22)30-26-15-10-16-29(36(37,38)39)31(26)34(2,3)32(30)27-19-20-35(40-33(25)27,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-21H,1-3H3
InChIKeyURNUIQGSQXRUOW-UHFFFAOYSA-N
MW532.61 g/mol
LogP9.82
Rot. Bonds2

About 11,21,21-trimethyl-5,5-diphenyl-19-(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

11,21,21-trimethyl-5,5-diphenyl-19-(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 70451195) has the molecular formula C36H27F3O and a molecular weight of 532.61 g/mol. Its IUPAC name is 11,21,21-trimethyl-5,5-diphenyl-19-(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 Name11,21,21-trimethyl-5,5-diphenyl-19-(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 CID70451195
Molecular FormulaC36H27F3O
Molecular Weight532.61 g/mol
Exact Mass532.20
IUPAC Name11,21,21-trimethyl-5,5-diphenyl-19-(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
SMILESCc1ccc2c3c(c4c(c2c1)-c1cccc(C(F)(F)F)c1C4(C)C)C=CC(c1ccccc1)(c1ccccc1)O3
InChIInChI=1S/C36H27F3O/c1-22-17-18-25-28(21-22)30-26-15-10-16-29(36(37,38)39)31(26)34(2,3)32(30)27-19-20-35(40-33(25)27,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-21H,1-3H3
InChIKeyURNUIQGSQXRUOW-UHFFFAOYSA-N
XLogP9.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 11,21,21-trimethyl-5,5-diphenyl-19-(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11,21,21-trimethyl-5,5-diphenyl-19-(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 11,21,21-trimethyl-5,5-diphenyl-19-(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 70451195) is 11,21,21-trimethyl-5,5-diphenyl-19-(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 11,21,21-trimethyl-5,5-diphenyl-19-(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 11,21,21-trimethyl-5,5-diphenyl-19-(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 Cc1ccc2c3c(c4c(c2c1)-c1cccc(C(F)(F)F)c1C4(C)C)C=CC(c1ccccc1)(c1ccccc1)O3.
What is the InChIKey of 11,21,21-trimethyl-5,5-diphenyl-19-(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 URNUIQGSQXRUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27F3O/c1-22-17-18-25-28(21-22)30-26-15-10-16-29(36(37,38)39)31(26)34(2,3)32(30)27-19-20-35(40-33(25)27,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-21H,1-3H3.
What are the key properties of 11,21,21-trimethyl-5,5-diphenyl-19-(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?
11,21,21-trimethyl-5,5-diphenyl-19-(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 532.61 g/mol, XLogP of 9.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,21,21-trimethyl-5,5-diphenyl-19-(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 70451195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).