benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

About benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride

benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (PubChem CID 87215654) has the molecular formula C35H44Cl2Zr-4 and a molecular weight of 626.87 g/mol. Its IUPAC name is benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name	benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
PubChem CID	87215654
Molecular Formula	C35H44Cl2Zr-4
Molecular Weight	626.87 g/mol
Exact Mass	624.19
IUPAC Name	benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
SMILES	C=[Zr].CCCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.Cl.Cl.[CH3-].[c-]1ccccc1
InChI	InChI=1S/C15H13.C12H19.C6H5.CH3.CH2.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-5-6-10-7-8-11(9-10)12(2,3)4;1-2-4-6-5-3-1;;;;;/h3-7H,9H2,1-2H3;8-10H,5-6H2,1-4H3;1-5H;1H3;1H2;21H;/q4-1;;;;
InChIKey	UNMVDSOROMPNIJ-UHFFFAOYSA-N
XLogP	10.17
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	2
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.87
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The IUPAC name of benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride (CID 87215654) is benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride.

What is the SMILES notation for benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The canonical SMILES for benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is C=[Zr].CCCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.Cl.Cl.[CH3-].[c-]1ccccc1.

What is the InChIKey of benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

The InChIKey is UNMVDSOROMPNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13.C12H19.C6H5.CH3.CH2.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-5-6-10-7-8-11(9-10)12(2,3)4;1-2-4-6-5-3-1;;;;;/h3-7H,9H2,1-2H3;8-10H,5-6H2,1-4H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;.

What are the key properties of benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride?

benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride has a molecular weight of 626.87 g/mol, XLogP of 10.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87215654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).