2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride

C48H58Cl2Zr — CID 173134923

About 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride

2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride (PubChem CID 173134923) has the molecular formula C48H58Cl2Zr and a molecular weight of 797.12 g/mol. Its IUPAC name is 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride
• PubChem CID: 173134923
• Molecular Formula: C48H58Cl2Zr
• Molecular Weight: 797.12 g/mol
• Exact Mass: 794.30
• IUPAC Name: 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride
• SMILES: CC1C=C(C(C)(C)C)C=C1c1c(-c2ccccc2)c2c(c(Cc3ccc(C(C)(C)C)cc3)c1C(C)(C)C)Cc1cc(C(C)(C)C)ccc1-2.[Cl-].[Cl-].[Zr+2]
• InChI: InChI=1S/C48H58.2ClH.Zr/c1-30-25-36(47(8,9)10)29-38(30)43-41(32-17-15-14-16-18-32)42-37-24-23-35(46(5,6)7)27-33(37)28-39(42)40(44(43)48(11,12)13)26-31-19-21-34(22-20-31)45(2,3)4;;;/h14-25,27,29-30H,26,28H2,1-13H3;2*1H;/q;;;+2/p-2
• InChIKey: ZIKURTHGZLUEJA-UHFFFAOYSA-L
• XLogP: 7.42
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.12
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride?

The IUPAC name of 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride (CID 173134923) is 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride.

What is the SMILES notation for 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride?

The canonical SMILES for 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride is CC1C=C(C(C)(C)C)C=C1c1c(-c2ccccc2)c2c(c(Cc3ccc(C(C)(C)C)cc3)c1C(C)(C)C)Cc1cc(C(C)(C)C)ccc1-2.[Cl-].[Cl-].[Zr+2].

What is the InChIKey of 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride?

The InChIKey is ZIKURTHGZLUEJA-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H58.2ClH.Zr/c1-30-25-36(47(8,9)10)29-38(30)43-41(32-17-15-14-16-18-32)42-37-24-23-35(46(5,6)7)27-33(37)28-39(42)40(44(43)48(11,12)13)26-31-19-21-34(22-20-31)45(2,3)4;;;/h14-25,27,29-30H,26,28H2,1-13H3;2*1H;/q;;;+2/p-2.

What are the key properties of 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride?

2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride has a molecular weight of 797.12 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-ditert-butyl-3-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)-1-[(4-tert-butylphenyl)methyl]-4-phenyl-9H-fluorene;zirconium(2+);dichloride is sourced from PubChem (CID 173134923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).