2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride

C37H42Cl2Zr — CID 173043554

IUPAC2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride
SMILESCCC=CC(C1=CC=CC1)(c1ccccc1)c1c(C(C)(C)C)ccc2c1Cc1cc(C(C)(C)C)ccc1-2.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C37H42.2ClH.Zr/c1-8-9-23-37(28-17-13-14-18-28,27-15-11-10-12-16-27)34-32-25-26-24-29(35(2,3)4)19-20-30(26)31(32)21-22-33(34)36(5,6)7;;;/h9-17,19-24H,8,18,25H2,1-7H3;2*1H;/q;;;+2/p-2
InChIKeyWMHHSZOMYJRWSB-UHFFFAOYSA-L
MW648.87 g/mol
LogP4.00
Rot. Bonds5

About 2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride

2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride (PubChem CID 173043554) has the molecular formula C37H42Cl2Zr and a molecular weight of 648.87 g/mol. Its IUPAC name is 2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride.

Molecular Properties

Compound Name2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride
PubChem CID173043554
Molecular FormulaC37H42Cl2Zr
Molecular Weight648.87 g/mol
Exact Mass646.17
IUPAC Name2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride
SMILESCCC=CC(C1=CC=CC1)(c1ccccc1)c1c(C(C)(C)C)ccc2c1Cc1cc(C(C)(C)C)ccc1-2.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C37H42.2ClH.Zr/c1-8-9-23-37(28-17-13-14-18-28,27-15-11-10-12-16-27)34-32-25-26-24-29(35(2,3)4)19-20-30(26)31(32)21-22-33(34)36(5,6)7;;;/h9-17,19-24H,8,18,25H2,1-7H3;2*1H;/q;;;+2/p-2
InChIKeyWMHHSZOMYJRWSB-UHFFFAOYSA-L
XLogP4.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.87
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride with MolForge

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Launch Full Analysis

Related Compounds

2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene
CID 86606714
1-[(E)-2-cyclopenta-1,3-dien-1-ylhex-3-en-2-yl]-9H-fluorene
CID 22373058
2,7-ditert-butyl-1-[(3-pent-4-enylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene
CID 140517693
2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene
CID 150160280
CID 23078665
CID 23078665
2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride
CID 19935980
1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
CID 173284032
3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium
CID 174349240
2,7-dibromo-1-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene;zirconium;dihydrochloride
CID 173345938
1-(4-cyclopenta-1,3-dien-1-yloct-7-en-4-yl)-9H-fluorene;hafnium;dichloride
CID 173223314
carbanide;1-(4-cyclopenta-1,3-dien-1-yloct-7-en-4-yl)-9H-fluorene;hafnium
CID 174706439
[2-(4,7-ditert-butyl-9H-fluoren-1-yl)phenyl]methyl-dimethylphosphane
CID 155666034

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride?
The IUPAC name of 2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride (CID 173043554) is 2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride.
What is the SMILES notation for 2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride?
The canonical SMILES for 2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride is CCC=CC(C1=CC=CC1)(c1ccccc1)c1c(C(C)(C)C)ccc2c1Cc1cc(C(C)(C)C)ccc1-2.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride?
The InChIKey is WMHHSZOMYJRWSB-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H42.2ClH.Zr/c1-8-9-23-37(28-17-13-14-18-28,27-15-11-10-12-16-27)34-32-25-26-24-29(35(2,3)4)19-20-30(26)31(32)21-22-33(34)36(5,6)7;;;/h9-17,19-24H,8,18,25H2,1-7H3;2*1H;/q;;;+2/p-2.
What are the key properties of 2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride?
2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride has a molecular weight of 648.87 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride is sourced from PubChem (CID 173043554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).