2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium

C34H36F6O2Zr — CID 22676177

IUPAC2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium
SMILESCC(C)(C)C1=CCC(c2cc(C(F)(F)F)ccc2O)=C1CCC1=C(c2cc(C(F)(F)F)ccc2O)CC=C1C(C)(C)C.[Zr]
InChIInChI=1S/C34H36F6O2.Zr/c1-31(2,3)27-13-11-21(25-17-19(33(35,36)37)7-15-29(25)41)23(27)9-10-24-22(12-14-28(24)32(4,5)6)26-18-20(34(38,39)40)8-16-30(26)42;/h7-8,13-18,41-42H,9-12H2,1-6H3;
InChIKeyOHLYPKVJJNBZTG-UHFFFAOYSA-N
MW681.87 g/mol
LogP10.87
Rot. Bonds5

About 2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium

2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium (PubChem CID 22676177) has the molecular formula C34H36F6O2Zr and a molecular weight of 681.87 g/mol. Its IUPAC name is 2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium.

Molecular Properties

Compound Name2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium
PubChem CID22676177
Molecular FormulaC34H36F6O2Zr
Molecular Weight681.87 g/mol
Exact Mass680.17
IUPAC Name2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium
SMILESCC(C)(C)C1=CCC(c2cc(C(F)(F)F)ccc2O)=C1CCC1=C(c2cc(C(F)(F)F)ccc2O)CC=C1C(C)(C)C.[Zr]
InChIInChI=1S/C34H36F6O2.Zr/c1-31(2,3)27-13-11-21(25-17-19(33(35,36)37)7-15-29(25)41)23(27)9-10-24-22(12-14-28(24)32(4,5)6)26-18-20(34(38,39)40)8-16-30(26)42;/h7-8,13-18,41-42H,9-12H2,1-6H3;
InChIKeyOHLYPKVJJNBZTG-UHFFFAOYSA-N
XLogP10.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.87
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium?
The IUPAC name of 2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium (CID 22676177) is 2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium.
What is the SMILES notation for 2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium?
The canonical SMILES for 2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium is CC(C)(C)C1=CCC(c2cc(C(F)(F)F)ccc2O)=C1CCC1=C(c2cc(C(F)(F)F)ccc2O)CC=C1C(C)(C)C.[Zr].
What is the InChIKey of 2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium?
The InChIKey is OHLYPKVJJNBZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6O2.Zr/c1-31(2,3)27-13-11-21(25-17-19(33(35,36)37)7-15-29(25)41)23(27)9-10-24-22(12-14-28(24)32(4,5)6)26-18-20(34(38,39)40)8-16-30(26)42;/h7-8,13-18,41-42H,9-12H2,1-6H3;.
What are the key properties of 2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium?
2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium has a molecular weight of 681.87 g/mol, XLogP of 10.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-2-[2-[5-tert-butyl-2-[2-hydroxy-5-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]ethyl]cyclopenta-1,3-dien-1-yl]-4-(trifluoromethyl)phenol;zirconium is sourced from PubChem (CID 22676177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).