[(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C47H55Cl3Zr-2 — CID 87102020

About [(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride

[(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87102020) has the molecular formula C47H55Cl3Zr-2 and a molecular weight of 817.54 g/mol. Its IUPAC name is [(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: [(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 87102020
• Molecular Formula: C47H55Cl3Zr-2
• Molecular Weight: 817.54 g/mol
• Exact Mass: 814.24
• IUPAC Name: [(4-chlorophenyl)-phenylmethylidene]zirconium(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.Clc1ccc(C(=[Zr+2])c2ccccc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C29H41.C13H9Cl.C5H5.2ClH.Zr/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;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-2-4-5-3-1;;;/h14,16-17H,13H2,1-12H3;1-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: PRENZDQMFHZZIF-UHFFFAOYSA-L
• XLogP: 7.02
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.54
LogP ≤ 5	7.02
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 [(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of [(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87102020) is [(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for [(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for [(4-chlorophenyl)-phenylmethylidene]zirconium(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.Clc1ccc(C(=[Zr+2])c2ccccc2)cc1.[C-]1=CC=CC1.[Cl-].[Cl-].

What is the InChIKey of [(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is PRENZDQMFHZZIF-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41.C13H9Cl.C5H5.2ClH.Zr/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;14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-2-4-5-3-1;;;/h14,16-17H,13H2,1-12H3;1-9H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of [(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride?

[(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 817.54 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-chlorophenyl)-phenylmethylidene]zirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87102020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).