3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium

C35H32Cl2F6Zr — CID 174719542

IUPAC3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium
SMILESCC(C)(C)c1cc2c(cc1-c1ccc(C(F)(F)F)cc1)Cc1cc(-c3ccc(C(F)(F)F)cc3)c(C(C)(C)C)cc1-2.Cl[Zr]Cl
InChIInChI=1S/C35H32F6.2ClH.Zr/c1-32(2,3)30-18-26-22(16-28(30)20-7-11-24(12-8-20)34(36,37)38)15-23-17-29(31(19-27(23)26)33(4,5)6)21-9-13-25(14-10-21)35(39,40)41;;;/h7-14,16-19H,15H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyFKCRUULHBVBIMJ-UHFFFAOYSA-L
MW728.76 g/mol
LogP12.60
Rot. Bonds2

About 3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium

3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium (PubChem CID 174719542) has the molecular formula C35H32Cl2F6Zr and a molecular weight of 728.76 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium.

Molecular Properties

Compound Name3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium
PubChem CID174719542
Molecular FormulaC35H32Cl2F6Zr
Molecular Weight728.76 g/mol
Exact Mass726.08
IUPAC Name3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium
SMILESCC(C)(C)c1cc2c(cc1-c1ccc(C(F)(F)F)cc1)Cc1cc(-c3ccc(C(F)(F)F)cc3)c(C(C)(C)C)cc1-2.Cl[Zr]Cl
InChIInChI=1S/C35H32F6.2ClH.Zr/c1-32(2,3)30-18-26-22(16-28(30)20-7-11-24(12-8-20)34(36,37)38)15-23-17-29(31(19-27(23)26)33(4,5)6)21-9-13-25(14-10-21)35(39,40)41;;;/h7-14,16-19H,15H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyFKCRUULHBVBIMJ-UHFFFAOYSA-L
XLogP12.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.76
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium?
The IUPAC name of 3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium (CID 174719542) is 3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium.
What is the SMILES notation for 3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium?
The canonical SMILES for 3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium is CC(C)(C)c1cc2c(cc1-c1ccc(C(F)(F)F)cc1)Cc1cc(-c3ccc(C(F)(F)F)cc3)c(C(C)(C)C)cc1-2.Cl[Zr]Cl.
What is the InChIKey of 3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium?
The InChIKey is FKCRUULHBVBIMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H32F6.2ClH.Zr/c1-32(2,3)30-18-26-22(16-28(30)20-7-11-24(12-8-20)34(36,37)38)15-23-17-29(31(19-27(23)26)33(4,5)6)21-9-13-25(14-10-21)35(39,40)41;;;/h7-14,16-19H,15H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of 3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium?
3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium has a molecular weight of 728.76 g/mol, XLogP of 12.60, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2,7-bis[4-(trifluoromethyl)phenyl]-9H-fluorene;dichlorozirconium is sourced from PubChem (CID 174719542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).