benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride

C42H47Cl2F3Zr-4 — CID 174216347

About benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride

benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride (PubChem CID 174216347) has the molecular formula C42H47Cl2F3Zr-4 and a molecular weight of 770.96 g/mol. Its IUPAC name is benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride.

Molecular Properties

• Compound Name: benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride
• PubChem CID: 174216347
• Molecular Formula: C42H47Cl2F3Zr-4
• Molecular Weight: 770.96 g/mol
• Exact Mass: 768.21
• IUPAC Name: benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride
• SMILES: C=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl.Cl.FC(F)(F)c1c[c-]ccc1.[C-]1=CC=CC1.[c-]1ccccc1
• InChI: InChI=1S/C23H29.C7H4F3.C6H5.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;8-7(9,10)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h9,12-13H,11H2,1-8H3;1-2,4-5H;1-5H;1-3H,4H2;1H2;2*1H;/q4*-1
• InChIKey: NRFZJWQQHDEPAQ-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 0.00 Ų
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.96
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride?

The IUPAC name of benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride (CID 174216347) is benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride.

What is the SMILES notation for benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride?

The canonical SMILES for benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride is C=[Zr].Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl.Cl.FC(F)(F)c1c[c-]ccc1.[C-]1=CC=CC1.[c-]1ccccc1.

What is the InChIKey of benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride?

The InChIKey is NRFZJWQQHDEPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29.C7H4F3.C6H5.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;8-7(9,10)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;;;;/h9,12-13H,11H2,1-8H3;1-2,4-5H;1-5H;1-3H,4H2;1H2;2*1H;/q4*-1;;;;.

What are the key properties of benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride?

benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride has a molecular weight of 770.96 g/mol, XLogP of 12.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;trifluoromethylbenzene;dihydrochloride is sourced from PubChem (CID 174216347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).