benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride

C51H60Cl2Zr-4 — CID 87215863

About benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride

benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride (PubChem CID 87215863) has the molecular formula C51H60Cl2Zr-4 and a molecular weight of 835.17 g/mol. Its IUPAC name is benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride.

Molecular Properties

• Compound Name: benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride
• PubChem CID: 87215863
• Molecular Formula: C51H60Cl2Zr-4
• Molecular Weight: 835.17 g/mol
• Exact Mass: 832.31
• IUPAC Name: benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride
• SMILES: C=[Zr].CCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2[c-]c3c(cc2)-c2ccc(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.Cl.Cl.[CH3-].[c-]1ccccc1
• InChI: InChI=1S/C31H29.C12H19.C6H5.CH3.CH2.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-5-6-10-7-8-11(9-10)12(2,3)4;1-2-4-6-5-3-1;;;;;/h7-15H,17H2,1-6H3;8-10H,5-6H2,1-4H3;1-5H;1H3;1H2;2*1H;/q4*-1
• InChIKey: UTSDWKSJTFDYKG-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.17
LogP ≤ 5	14.74
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;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride?

The IUPAC name of benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride (CID 87215863) is benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride.

What is the SMILES notation for benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride?

The canonical SMILES for benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride is C=[Zr].CCCC1[C-]=CC(C(C)(C)C)=C1.Cc1cc(C)c(-c2[c-]c3c(cc2)-c2ccc(-c4c(C)cc(C)cc4C)cc2C3)c(C)c1.Cl.Cl.[CH3-].[c-]1ccccc1.

What is the InChIKey of benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride?

The InChIKey is UTSDWKSJTFDYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29.C12H19.C6H5.CH3.CH2.2ClH.Zr/c1-18-11-20(3)30(21(4)12-18)24-7-9-28-26(15-24)17-27-16-25(8-10-29(27)28)31-22(5)13-19(2)14-23(31)6;1-5-6-10-7-8-11(9-10)12(2,3)4;1-2-4-6-5-3-1;;;;;/h7-15H,17H2,1-6H3;8-10H,5-6H2,1-4H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;.

What are the key properties of benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride?

benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride has a molecular weight of 835.17 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride is sourced from PubChem (CID 87215863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).