BEMWADRPVJANMV-UHFFFAOYSA-L

C₄₂H₄₃Cl₂F₃Zr-2 — CID 157324105

About BEMWADRPVJANMV-UHFFFAOYSA-L

BEMWADRPVJANMV-UHFFFAOYSA-L (PubChem CID 157324105) has the molecular formula C₄₂H₄₃Cl₂F₃Zr-2 and a molecular weight of 766.93 g/mol. Its IUPAC name is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: BEMWADRPVJANMV-UHFFFAOYSA-L
• PubChem CID: 157324105
• Molecular Formula: C₄₂H₄₃Cl₂F₃Zr-2
• Molecular Weight: 766.93 g/mol
• Exact Mass: 764.18
• IUPAC Name: 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cc1cc(-c2ccccc2)c(C)[cH-]1.FC(F)(F)c1ccc(C=[Zr+2])cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C13H13.C8H5F3.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-6-2-4-7(5-3-6)8(9,10)11;;;/h7-10,12H,11H2,1-6H3;3-9H,1-2H3;1-5H;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: HMILKYPOFTZEIS-UHFFFAOYSA-L
• XLogP: 5.75
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.93
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of BEMWADRPVJANMV-UHFFFAOYSA-L?

The IUPAC name of BEMWADRPVJANMV-UHFFFAOYSA-L (CID 157324105) is 2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride.

What is the SMILES notation for BEMWADRPVJANMV-UHFFFAOYSA-L?

The canonical SMILES for BEMWADRPVJANMV-UHFFFAOYSA-L is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cc1cc(-c2ccccc2)c(C)[cH-]1.FC(F)(F)c1ccc(C=[Zr+2])cc1.[Cl-].[Cl-].

What is the InChIKey of BEMWADRPVJANMV-UHFFFAOYSA-L?

The InChIKey is HMILKYPOFTZEIS-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H13.C8H5F3.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;1-6-2-4-7(5-3-6)8(9,10)11;;;/h7-10,12H,11H2,1-6H3;3-9H,1-2H3;1-5H;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of BEMWADRPVJANMV-UHFFFAOYSA-L?

BEMWADRPVJANMV-UHFFFAOYSA-L has a molecular weight of 766.93 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for BEMWADRPVJANMV-UHFFFAOYSA-L is sourced from PubChem (CID 157324105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157324105 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.