bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride

About bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride (PubChem CID 87465741) has the molecular formula C46H42Cl2F6Zr-2 and a molecular weight of 870.96 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride.

Molecular Properties

Compound Name	bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride
PubChem CID	87465741
Molecular Formula	C46H42Cl2F6Zr-2
Molecular Weight	870.96 g/mol
Exact Mass	868.16
IUPAC Name	bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride
SMILES	CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChI	InChI=1S/C18H25.C15H8F6.C13H9.2ClH.Zr/c1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;/h4,12,14-16H,5-11H2,1-2H3;1-6,8-9H;1-5,7-8H,9H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKey	WFYONCNORPYJRL-UHFFFAOYSA-L
XLogP	6.82
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	4
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.96
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride?

The IUPAC name of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride (CID 87465741) is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride.

What is the SMILES notation for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride?

The canonical SMILES for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride is CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.

What is the InChIKey of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride?

The InChIKey is WFYONCNORPYJRL-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H25.C15H8F6.C13H9.2ClH.Zr/c1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;;;/h4,12,14-16H,5-11H2,1-2H3;1-6,8-9H;1-5,7-8H,9H2;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride?

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride has a molecular weight of 870.96 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride is sourced from PubChem (CID 87465741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).