bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C47H54Cl4Hf-2 — CID 159935828

About bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 159935828) has the molecular formula C47H54Cl4Hf-2 and a molecular weight of 939.25 g/mol. Its IUPAC name is bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 159935828
• Molecular Formula: C47H54Cl4Hf-2
• Molecular Weight: 939.25 g/mol
• Exact Mass: 938.25
• IUPAC Name: bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.Clc1cccc(C(=[Hf+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-].c1cc[cH-]c1
• InChI: InChI=1S/C29H41.C13H8Cl2.C5H5.2ClH.Hf/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h14,16-17H,13H2,1-12H3;1-6,8-9H;1-5H;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: ZPGVVWJQLKACFJ-UHFFFAOYSA-L
• XLogP: 7.77
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.25
LogP ≤ 5	7.77
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 bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 159935828) is bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C(C)(C)C)cc1C2.Clc1cccc(C(=[Hf+2])c2cccc(Cl)c2)c1.[Cl-].[Cl-].c1cc[cH-]c1.

What is the InChIKey of bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is ZPGVVWJQLKACFJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41.C13H8Cl2.C5H5.2ClH.Hf/c1-26(2,3)22-14-18-13-19-15-23(27(4,5)6)25(29(10,11)12)17-21(19)20(18)16-24(22)28(7,8)9;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-2-4-5-3-1;;;/h14,16-17H,13H2,1-12H3;1-6,8-9H;1-5H;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 939.25 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-chlorophenyl)methylidenehafnium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 159935828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).