3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride

C46H52Cl2Zr — CID 173132553

About 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride

3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride (PubChem CID 173132553) has the molecular formula C46H52Cl2Zr and a molecular weight of 767.05 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride
• PubChem CID: 173132553
• Molecular Formula: C46H52Cl2Zr
• Molecular Weight: 767.05 g/mol
• Exact Mass: 764.25
• IUPAC Name: 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride
• SMILES: CC(C)(C)C1=CC2C(=C1)C(C)(c1ccccc1)CC2(c1ccccc1)C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21.[Cl-].[Cl-].[Zr+2]
• InChI: InChI=1S/C46H52.2ClH.Zr/c1-42(2,3)32-21-23-35-37(25-32)38-26-33(43(4,5)6)22-24-36(38)41(35)46(31-19-15-12-16-20-31)29-45(10,30-17-13-11-14-18-30)39-27-34(28-40(39)46)44(7,8)9;;;/h11-28,40-41H,29H2,1-10H3;2*1H;/q;;;+2/p-2
• InChIKey: KLUCPIPJUYMGON-UHFFFAOYSA-L
• XLogP: 6.23
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.05
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride?

The IUPAC name of 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride (CID 173132553) is 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride.

What is the SMILES notation for 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride?

The canonical SMILES for 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride is CC(C)(C)C1=CC2C(=C1)C(C)(c1ccccc1)CC2(c1ccccc1)C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21.[Cl-].[Cl-].[Zr+2].

What is the InChIKey of 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride?

The InChIKey is KLUCPIPJUYMGON-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H52.2ClH.Zr/c1-42(2,3)32-21-23-35-37(25-32)38-26-33(43(4,5)6)22-24-36(38)41(35)46(31-19-15-12-16-20-31)29-45(10,30-17-13-11-14-18-30)39-27-34(28-40(39)46)44(7,8)9;;;/h11-28,40-41H,29H2,1-10H3;2*1H;/q;;;+2/p-2.

What are the key properties of 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride?

3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride has a molecular weight of 767.05 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-(5-tert-butyl-3-methyl-1,3-diphenyl-2,6a-dihydropentalen-1-yl)-9H-fluorene;zirconium(2+);dichloride is sourced from PubChem (CID 173132553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).