4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride

C46H58Cl2Zr-4 — CID 87188187

IUPAC4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-]
InChIInChI=1S/C22H25.C21H23.2CH3.CH2.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;;;;;;/h6-15H,1-5H3;6-13H,1-5H3;2*1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyMLJJAYUSFBSAHU-UHFFFAOYSA-N
MW773.10 g/mol
LogP14.50
Rot. Bonds3

About 4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride

4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride (PubChem CID 87188187) has the molecular formula C46H58Cl2Zr-4 and a molecular weight of 773.10 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
PubChem CID87188187
Molecular FormulaC46H58Cl2Zr-4
Molecular Weight773.10 g/mol
Exact Mass770.30
IUPAC Name4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
SMILESC=[Zr].CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-]
InChIInChI=1S/C22H25.C21H23.2CH3.CH2.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;;;;;;/h6-15H,1-5H3;6-13H,1-5H3;2*1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyMLJJAYUSFBSAHU-UHFFFAOYSA-N
XLogP14.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.10
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride with MolForge

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Related Compounds

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CID 87188345
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CID 87188427
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CID 173027702
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CID 87188409
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CID 87508781
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CID 87188426
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CID 87189232

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride?
The IUPAC name of 4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride (CID 87188187) is 4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride?
The canonical SMILES for 4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride is C=[Zr].CC(C)c1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(C(C)(C)C)cc3)ccc(C)c2[cH-]1.Cl.Cl.[CH3-].[CH3-].
What is the InChIKey of 4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride?
The InChIKey is MLJJAYUSFBSAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25.C21H23.2CH3.CH2.2ClH.Zr/c1-15(2)18-13-17-7-6-8-20(21(17)14-18)16-9-11-19(12-10-16)22(3,4)5;1-14-12-19-15(2)6-11-18(20(19)13-14)16-7-9-17(10-8-16)21(3,4)5;;;;;;/h6-15H,1-5H3;6-13H,1-5H3;2*1H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of 4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride?
4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride has a molecular weight of 773.10 g/mol, XLogP of 14.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87188187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).