1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol

C30H18F12O2 — CID 21281620

IUPAC1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol
SMILESOC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C30H18F12O2/c31-27(32,33)21-16-20(22(28(34,35)36)24(30(40,41)42)23(21)29(37,38)39)26(44,19-14-8-3-9-15-19)25(43,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-16,43-44H
InChIKeyIVLOOMRQUKXSIX-UHFFFAOYSA-N
MW638.45 g/mol
LogP8.93
Rot. Bonds5

About 1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol

1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol (PubChem CID 21281620) has the molecular formula C30H18F12O2 and a molecular weight of 638.45 g/mol. Its IUPAC name is 1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol
PubChem CID21281620
Molecular FormulaC30H18F12O2
Molecular Weight638.45 g/mol
Exact Mass638.11
IUPAC Name1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol
SMILESOC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C30H18F12O2/c31-27(32,33)21-16-20(22(28(34,35)36)24(30(40,41)42)23(21)29(37,38)39)26(44,19-14-8-3-9-15-19)25(43,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-16,43-44H
InChIKeyIVLOOMRQUKXSIX-UHFFFAOYSA-N
XLogP8.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.45
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol?
The IUPAC name of 1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol (CID 21281620) is 1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol.
What is the SMILES notation for 1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol?
The canonical SMILES for 1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol is OC(c1ccccc1)(c1ccccc1)C(O)(c1ccccc1)c1cc(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol?
The InChIKey is IVLOOMRQUKXSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F12O2/c31-27(32,33)21-16-20(22(28(34,35)36)24(30(40,41)42)23(21)29(37,38)39)26(44,19-14-8-3-9-15-19)25(43,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-16,43-44H.
What are the key properties of 1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol?
1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol has a molecular weight of 638.45 g/mol, XLogP of 8.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-triphenyl-2-[2,3,4,5-tetrakis(trifluoromethyl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 21281620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).