chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride

About chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride

chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride (PubChem CID 87102057) has the molecular formula C43H45Cl3Zr-4 and a molecular weight of 759.42 g/mol. Its IUPAC name is chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride.

Molecular Properties

Compound Name	chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride
PubChem CID	87102057
Molecular Formula	C43H45Cl3Zr-4
Molecular Weight	759.42 g/mol
Exact Mass	756.17
IUPAC Name	chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride
SMILES	C=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cl.Cl.Clc1c[c-]ccc1.[C-]1=CC=CC1.[c-]1cccc2ccccc12
InChI	InChI=1S/C21H25.C10H7.C6H4Cl.C5H5.CH2.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-6-10-8-4-3-7-9(10)5-1;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;1-7H;1-2,4-5H;1-3H,4H2;1H2;21H;/q4-1;;;;
InChIKey	FMGZYRZPYKECGK-UHFFFAOYSA-N
XLogP	12.55
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.42
LogP ≤ 5	12.55
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 chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride?

The IUPAC name of chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride (CID 87102057) is chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride.

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

The canonical SMILES for chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride is C=[Zr].CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.Cl.Cl.Clc1c[c-]ccc1.[C-]1=CC=CC1.[c-]1cccc2ccccc12.

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

The InChIKey is FMGZYRZPYKECGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C10H7.C6H4Cl.C5H5.CH2.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-2-6-10-8-4-3-7-9(10)5-1;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;;/h7-10,12H,11H2,1-6H3;1-7H;1-2,4-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.

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

chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride has a molecular weight of 759.42 g/mol, XLogP of 12.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for chlorobenzene;cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;1H-naphthalen-1-ide;dihydrochloride is sourced from PubChem (CID 87102057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).