bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

C47H46Cl4Zr-4 — CID 87101612

IUPACbis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Cl.Cl.Clc1cc[c-]c2ccccc12.Clc1cc[c-]c2ccccc12.[C-]1=CC=CC1
InChIInChI=1S/C21H25.2C10H6Cl.C5H5.CH2.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-4-5-3-1;;;;/h7,9-10,12-13H,11H2,1-6H3;2*1-4,6-7H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyXBFFWKMDBMWHCZ-UHFFFAOYSA-N
MW843.92 g/mol
LogP14.35
Rot. Bonds

About bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87101612) has the molecular formula C47H46Cl4Zr-4 and a molecular weight of 843.92 g/mol. Its IUPAC name is bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Namebis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID87101612
Molecular FormulaC47H46Cl4Zr-4
Molecular Weight843.92 g/mol
Exact Mass840.14
IUPAC Namebis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Cl.Cl.Clc1cc[c-]c2ccccc12.Clc1cc[c-]c2ccccc12.[C-]1=CC=CC1
InChIInChI=1S/C21H25.2C10H6Cl.C5H5.CH2.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-4-5-3-1;;;;/h7,9-10,12-13H,11H2,1-6H3;2*1-4,6-7H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;
InChIKeyXBFFWKMDBMWHCZ-UHFFFAOYSA-N
XLogP14.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.92
LogP ≤ 514.35
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-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The IUPAC name of bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87101612) is bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The canonical SMILES for bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.Cl.Cl.Clc1cc[c-]c2ccccc12.Clc1cc[c-]c2ccccc12.[C-]1=CC=CC1.
What is the InChIKey of bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
The InChIKey is XBFFWKMDBMWHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.2C10H6Cl.C5H5.CH2.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;2*11-10-7-3-5-8-4-1-2-6-9(8)10;1-2-4-5-3-1;;;;/h7,9-10,12-13H,11H2,1-6H3;2*1-4,6-7H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.
What are the key properties of bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?
bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 843.92 g/mol, XLogP of 14.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-1H-naphthalen-1-ide);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87101612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).