2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride

About 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride

2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride (PubChem CID 87215406) has the molecular formula C41H48Cl2Zr-4 and a molecular weight of 702.97 g/mol. Its IUPAC name is 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name	2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
PubChem CID	87215406
Molecular Formula	C41H48Cl2Zr-4
Molecular Weight	702.97 g/mol
Exact Mass	700.22
IUPAC Name	2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride
SMILES	C=[Zr].CCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.Cc1cc[c-]cc1.Cc1cc[c-]cc1.Cl.Cl
InChI	InChI=1S/C15H13.C11H17.2C7H7.CH2.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-5-9-6-7-10(8-9)11(2,3)4;21-7-5-3-2-4-6-7;;;;/h3-7H,9H2,1-2H3;7-9H,5H2,1-4H3;23-6H,1H3;1H2;21H;/q4-1;;;;
InChIKey	KCVYMYCQKASYGD-UHFFFAOYSA-N
XLogP	11.43
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	1
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.97
LogP ≤ 5	11.43
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 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride?

The IUPAC name of 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride (CID 87215406) is 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride.

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

The canonical SMILES for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride is C=[Zr].CCC1[C-]=CC(C(C)(C)C)=C1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.Cc1cc[c-]cc1.Cc1cc[c-]cc1.Cl.Cl.

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

The InChIKey is KCVYMYCQKASYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13.C11H17.2C7H7.CH2.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-5-9-6-7-10(8-9)11(2,3)4;2*1-7-5-3-2-4-6-7;;;;/h3-7H,9H2,1-2H3;7-9H,5H2,1-4H3;2*3-6H,1H3;1H2;2*1H;/q4*-1;;;;.

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

2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride has a molecular weight of 702.97 g/mol, XLogP of 11.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylbenzene;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87215406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).