2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione

C36H32F12O2 — CID 173466575

IUPAC2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione
SMILESO=C1C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2C2CC3C(CC12)C(=O)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC13
InChIInChI=1S/C36H32F12O2/c37-33(38,39)19-5-17(6-20(11-19)34(40,41)42)15-1-3-23-25-13-26-24-4-2-16(18-7-21(35(43,44)45)12-22(8-18)36(46,47)48)10-28(24)32(50)30(26)14-29(25)31(49)27(23)9-15/h5-8,11-12,15-16,23-30H,1-4,9-10,13-14H2
InChIKeyZRGRGSZBOXBTAE-UHFFFAOYSA-N
MW724.63 g/mol
LogP10.89
Rot. Bonds2

About 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione

2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione (PubChem CID 173466575) has the molecular formula C36H32F12O2 and a molecular weight of 724.63 g/mol. Its IUPAC name is 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione.

Molecular Properties

Compound Name2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione
PubChem CID173466575
Molecular FormulaC36H32F12O2
Molecular Weight724.63 g/mol
Exact Mass724.22
IUPAC Name2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione
SMILESO=C1C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2C2CC3C(CC12)C(=O)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC13
InChIInChI=1S/C36H32F12O2/c37-33(38,39)19-5-17(6-20(11-19)34(40,41)42)15-1-3-23-25-13-26-24-4-2-16(18-7-21(35(43,44)45)12-22(8-18)36(46,47)48)10-28(24)32(50)30(26)14-29(25)31(49)27(23)9-15/h5-8,11-12,15-16,23-30H,1-4,9-10,13-14H2
InChIKeyZRGRGSZBOXBTAE-UHFFFAOYSA-N
XLogP10.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.63
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione?
The IUPAC name of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione (CID 173466575) is 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione.
What is the SMILES notation for 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione?
The canonical SMILES for 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione is O=C1C2CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2C2CC3C(CC12)C(=O)C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC13.
What is the InChIKey of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione?
The InChIKey is ZRGRGSZBOXBTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F12O2/c37-33(38,39)19-5-17(6-20(11-19)34(40,41)42)15-1-3-23-25-13-26-24-4-2-16(18-7-21(35(43,44)45)12-22(8-18)36(46,47)48)10-28(24)32(50)30(26)14-29(25)31(49)27(23)9-15/h5-8,11-12,15-16,23-30H,1-4,9-10,13-14H2.
What are the key properties of 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione?
2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione has a molecular weight of 724.63 g/mol, XLogP of 10.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,5a,5b,6,7,8,9,9a,10a,11,11a,12a-octadecahydroindeno[2,1-b]fluorene-10,12-dione is sourced from PubChem (CID 173466575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).