5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol

C33H20F12O2 — CID 50917368

IUPAC5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
SMILESOc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2c1C1(CC2)CCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)c21
InChIInChI=1S/C33H20F12O2/c34-30(35,36)19-9-17(10-20(13-19)31(37,38)39)23-3-1-15-5-7-29(25(15)27(23)46)8-6-16-2-4-24(28(47)26(16)29)18-11-21(32(40,41)42)14-22(12-18)33(43,44)45/h1-4,9-14,46-47H,5-8H2
InChIKeyFTEQZGBBSPOTTH-UHFFFAOYSA-N
MW676.50 g/mol
LogP10.69
Rot. Bonds2

About 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol

5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol (PubChem CID 50917368) has the molecular formula C33H20F12O2 and a molecular weight of 676.50 g/mol. Its IUPAC name is 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol.

Molecular Properties

Compound Name5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
PubChem CID50917368
Molecular FormulaC33H20F12O2
Molecular Weight676.50 g/mol
Exact Mass676.13
IUPAC Name5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
SMILESOc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2c1C1(CC2)CCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)c21
InChIInChI=1S/C33H20F12O2/c34-30(35,36)19-9-17(10-20(13-19)31(37,38)39)23-3-1-15-5-7-29(25(15)27(23)46)8-6-16-2-4-24(28(47)26(16)29)18-11-21(32(40,41)42)14-22(12-18)33(43,44)45/h1-4,9-14,46-47H,5-8H2
InChIKeyFTEQZGBBSPOTTH-UHFFFAOYSA-N
XLogP10.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.50
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5,5'-diphenyl-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
CID 50917365
5,5'-bis(2,4,6-trimethylphenyl)-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
CID 139269610
5,5'-dibromo-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol
CID 53306803
1,10-bis(3,5-ditert-butylphenyl)-N,N-dimethyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-12-amine
CID 175640382
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene
CID 163637967
(1R,16R)-9,24-dimethoxy-4,19-bis(trifluoromethyl)octacyclo[21.7.1.18,12.01,16.02,7.017,22.027,31.016,32]dotriaconta-2(7),3,5,8,10,12(32),17(22),18,20,23,25,27(31)-dodecaene
CID 139189669
7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene
CID 167215199
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene
CID 173192696
5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenol
CID 134627752
2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 25015015
3-(2,4-difluorophenyl)-5-(trifluoromethyl)phenol
CID 53221990

Frequently Asked Questions

What is the IUPAC name of 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol?
The IUPAC name of 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol (CID 50917368) is 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol.
What is the SMILES notation for 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol?
The canonical SMILES for 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol is Oc1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc2c1C1(CC2)CCc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)c21.
What is the InChIKey of 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol?
The InChIKey is FTEQZGBBSPOTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F12O2/c34-30(35,36)19-9-17(10-20(13-19)31(37,38)39)23-3-1-15-5-7-29(25(15)27(23)46)8-6-16-2-4-24(28(47)26(16)29)18-11-21(32(40,41)42)14-22(12-18)33(43,44)45/h1-4,9-14,46-47H,5-8H2.
What are the key properties of 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol?
5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol has a molecular weight of 676.50 g/mol, XLogP of 10.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5'-bis[3,5-bis(trifluoromethyl)phenyl]-3,3'-spirobi[1,2-dihydroindene]-4,4'-diol is sourced from PubChem (CID 50917368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).