bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride

C55H58Cl4Zr-2 — CID 87101746

IUPACbis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1cc2[cH-]c3cc(C(C)(C)C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.Clc1ccc(C(=[Zr+2])c2ccc(Cl)c3ccccc23)c2ccccc12.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C29H41.C21H12Cl2.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;22-20-11-9-14(16-5-1-3-7-18(16)20)13-15-10-12-21(23)19-8-4-2-6-17(15)19;1-2-4-5-3-1;;;/h13-17H,1-12H3;1-12H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyRKAQPFWBWCPJPG-UHFFFAOYSA-L
MW952.10 g/mol
LogP10.63
Rot. Bonds2

About bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride

bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87101746) has the molecular formula C55H58Cl4Zr-2 and a molecular weight of 952.10 g/mol. Its IUPAC name is bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
PubChem CID87101746
Molecular FormulaC55H58Cl4Zr-2
Molecular Weight952.10 g/mol
Exact Mass948.24
IUPAC Namebis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1cc2[cH-]c3cc(C(C)(C)C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.Clc1ccc(C(=[Zr+2])c2ccc(Cl)c3ccccc23)c2ccccc12.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C29H41.C21H12Cl2.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;22-20-11-9-14(16-5-1-3-7-18(16)20)13-15-10-12-21(23)19-8-4-2-6-17(15)19;1-2-4-5-3-1;;;/h13-17H,1-12H3;1-12H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyRKAQPFWBWCPJPG-UHFFFAOYSA-L
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.10
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride (CID 87101746) is bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1cc2[cH-]c3cc(C(C)(C)C)c(C(C)(C)C)cc3c2cc1C(C)(C)C.Clc1ccc(C(=[Zr+2])c2ccc(Cl)c3ccccc23)c2ccccc12.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride?
The InChIKey is RKAQPFWBWCPJPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H41.C21H12Cl2.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;22-20-11-9-14(16-5-1-3-7-18(16)20)13-15-10-12-21(23)19-8-4-2-6-17(15)19;1-2-4-5-3-1;;;/h13-17H,1-12H3;1-12H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride?
bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 952.10 g/mol, XLogP of 10.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87101746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).