9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene

C36H16F12 — CID 102191495

IUPAC9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene
SMILESFC(F)(F)c1cc(C2=c3ccc4c(c3-c3ccccc32)-c2ccccc2C=4c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H16F12/c37-33(38,39)19-11-17(12-20(15-19)34(40,41)42)29-23-5-1-3-7-25(23)31-27(29)9-10-28-30(24-6-2-4-8-26(24)32(28)31)18-13-21(35(43,44)45)16-22(14-18)36(46,47)48/h1-16H
InChIKeyBMLUUBKBOBHADC-UHFFFAOYSA-N
MW676.50 g/mol
LogP10.22
Rot. Bonds2

About 9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene

9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene (PubChem CID 102191495) has the molecular formula C36H16F12 and a molecular weight of 676.50 g/mol. Its IUPAC name is 9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene
PubChem CID102191495
Molecular FormulaC36H16F12
Molecular Weight676.50 g/mol
Exact Mass676.11
IUPAC Name9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene
SMILESFC(F)(F)c1cc(C2=c3ccc4c(c3-c3ccccc32)-c2ccccc2C=4c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H16F12/c37-33(38,39)19-11-17(12-20(15-19)34(40,41)42)29-23-5-1-3-7-25(23)31-27(29)9-10-28-30(24-6-2-4-8-26(24)32(28)31)18-13-21(35(43,44)45)16-22(14-18)36(46,47)48/h1-16H
InChIKeyBMLUUBKBOBHADC-UHFFFAOYSA-N
XLogP10.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.50
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene (CID 102191495) is 9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene is FC(F)(F)c1cc(C2=c3ccc4c(c3-c3ccccc32)-c2ccccc2C=4c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is BMLUUBKBOBHADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F12/c37-33(38,39)19-11-17(12-20(15-19)34(40,41)42)29-23-5-1-3-7-25(23)31-27(29)9-10-28-30(24-6-2-4-8-26(24)32(28)31)18-13-21(35(43,44)45)16-22(14-18)36(46,47)48/h1-16H.
What are the key properties of 9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene?
9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 676.50 g/mol, XLogP of 10.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis[3,5-bis(trifluoromethyl)phenyl]pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 102191495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).