cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride (PubChem CID 87101937) has the molecular formula C49H52Cl2Zr-4 and a molecular weight of 803.09 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride.

Molecular Properties

Compound Name	cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride
PubChem CID	87101937
Molecular Formula	C49H52Cl2Zr-4
Molecular Weight	803.09 g/mol
Exact Mass	800.25
IUPAC Name	cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride
SMILES	C=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl.Cl.[C-]1=CC=CC1.[c-]1cccc2ccccc12.[c-]1cccc2ccccc12
InChI	InChI=1S/C23H29.2C10H7.C5H5.CH2.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;21-2-6-10-8-4-3-7-9(10)5-1;1-2-4-5-3-1;;;;/h9,12-13H,11H2,1-8H3;21-7H;1-3H,4H2;1H2;21H;/q4-1;;;;
InChIKey	DKQDRYGYKHUWMI-UHFFFAOYSA-N
XLogP	13.66
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.09
LogP ≤ 5	13.66
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 cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride (CID 87101937) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride.

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride is C=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl.Cl.[C-]1=CC=CC1.[c-]1cccc2ccccc12.[c-]1cccc2ccccc12.

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride?

The InChIKey is DKQDRYGYKHUWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29.2C10H7.C5H5.CH2.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-5-3-1;;;;/h9,12-13H,11H2,1-8H3;2*1-7H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride has a molecular weight of 803.09 g/mol, XLogP of 13.66, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;bis(1H-naphthalen-1-ide);dihydrochloride is sourced from PubChem (CID 87101937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).