bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride

About bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride

bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride (PubChem CID 87466691) has the molecular formula C47H52Cl2Zr-4 and a molecular weight of 779.06 g/mol. Its IUPAC name is bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride.

Molecular Properties

Compound Name	bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride
PubChem CID	87466691
Molecular Formula	C47H52Cl2Zr-4
Molecular Weight	779.06 g/mol
Exact Mass	776.25
IUPAC Name	bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride
SMILES	C=[Zr].CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.CC1=[C-]C(C)C=C1c1ccccc1.Cl.Cl.[c-]1cccc2c1Cc1ccccc1-2
InChI	InChI=1S/C13H9.C13H13.2C10H13.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;21-10(2,3)9-7-5-4-6-8-9;;;;/h1-5,7-8H,9H2;3-7,9-10H,1-2H3;25-8H,1-3H3;1H2;21H;/q4-1;;;;
InChIKey	JWKCTGRPBVARBL-UHFFFAOYSA-N
XLogP	12.90
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	1
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.06
LogP ≤ 5	12.90
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 bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride?

The IUPAC name of bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride (CID 87466691) is bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride.

What is the SMILES notation for bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride?

The canonical SMILES for bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride is C=[Zr].CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.CC1=[C-]C(C)C=C1c1ccccc1.Cl.Cl.[c-]1cccc2c1Cc1ccccc1-2.

What is the InChIKey of bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride?

The InChIKey is JWKCTGRPBVARBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C13H13.2C10H13.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;2*1-10(2,3)9-7-5-4-6-8-9;;;;/h1-5,7-8H,9H2;3-7,9-10H,1-2H3;2*5-8H,1-3H3;1H2;2*1H;/q4*-1;;;;.

What are the key properties of bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride?

bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride has a molecular weight of 779.06 g/mol, XLogP of 12.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87466691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).