cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride

C47H46Cl2Zr — CID 87161675

IUPACcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C21H14.C21H25.C5H5.2ClH.Zr/c1-3-13-20-16(7-1)9-5-11-18(20)15-19-12-6-10-17-8-2-4-14-21(17)19;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;;;/h1-14H;7-13H,1-6H3;1-3H,4H2;2*1H;/q;2*-1;;;+2
InChIKeyANLAYHKMWIBLIS-UHFFFAOYSA-N
MW773.02 g/mol
LogP13.56
Rot. Bonds2

About cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride

cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride (PubChem CID 87161675) has the molecular formula C47H46Cl2Zr and a molecular weight of 773.02 g/mol. Its IUPAC name is cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride
PubChem CID87161675
Molecular FormulaC47H46Cl2Zr
Molecular Weight773.02 g/mol
Exact Mass770.20
IUPAC Namecyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C21H14.C21H25.C5H5.2ClH.Zr/c1-3-13-20-16(7-1)9-5-11-18(20)15-19-12-6-10-17-8-2-4-14-21(17)19;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;;;/h1-14H;7-13H,1-6H3;1-3H,4H2;2*1H;/q;2*-1;;;+2
InChIKeyANLAYHKMWIBLIS-UHFFFAOYSA-N
XLogP13.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.02
LogP ≤ 513.56
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 cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride (CID 87161675) is cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride?
The InChIKey is ANLAYHKMWIBLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14.C21H25.C5H5.2ClH.Zr/c1-3-13-20-16(7-1)9-5-11-18(20)15-19-12-6-10-17-8-2-4-14-21(17)19;1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-4-5-3-1;;;/h1-14H;7-13H,1-6H3;1-3H,4H2;2*1H;/q;2*-1;;;+2.
What are the key properties of cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride?
cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride has a molecular weight of 773.02 g/mol, XLogP of 13.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dinaphthalen-1-ylmethylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87161675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).