2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride

C23H24Cl2Zr — CID 19935980

IUPAC2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2c(c1CC1=CC=CC1)Cc1ccccc1-2.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C23H24.2ClH.Zr/c1-23(2,3)22-13-12-19-18-11-7-6-10-17(18)15-20(19)21(22)14-16-8-4-5-9-16;;;/h4-8,10-13H,9,14-15H2,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyMYMNECVMECPUGE-UHFFFAOYSA-L
MW462.58 g/mol
LogP-0.01
Rot. Bonds2

About 2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride

2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride (PubChem CID 19935980) has the molecular formula C23H24Cl2Zr and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride
PubChem CID19935980
Molecular FormulaC23H24Cl2Zr
Molecular Weight462.58 g/mol
Exact Mass460.03
IUPAC Name2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2c(c1CC1=CC=CC1)Cc1ccccc1-2.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C23H24.2ClH.Zr/c1-23(2,3)22-13-12-19-18-11-7-6-10-17(18)15-20(19)21(22)14-16-8-4-5-9-16;;;/h4-8,10-13H,9,14-15H2,1-3H3;2*1H;/q;;;+2/p-2
InChIKeyMYMNECVMECPUGE-UHFFFAOYSA-L
XLogP-0.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-tert-butyl-1-[2-(2-tert-butyl-9H-fluoren-1-yl)ethyl]-9H-fluorene;zirconium
CID 173264054
1-(cyclopenta-1,3-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene
CID 19935999
1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium;dihydrochloride
CID 173337763
2-cyclopenta-1,3-dien-1-yl-1-propyl-9H-fluorene
CID 21254346
1-(2-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;dichlorozirconium
CID 140968929
2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride
CID 173043554
1-(1-cyclopenta-1,3-dien-1-ylethyl)-9H-fluorene;zirconium(2+);dichloride
CID 19935939
2-methyl-1-[2-(2-methyl-9H-fluoren-1-yl)ethyl]-9H-fluorene
CID 22912619
1-[(E)-2-cyclopenta-1,3-dien-1-ylhex-3-en-2-yl]-9H-fluorene
CID 22373058
1,2-diethyl-9H-fluorene
CID 23440471
1,3-ditert-butyl-9H-fluorene
CID 175163483
dichlorozirconium;2-methyl-1-[(2-methyl-9H-fluoren-1-yl)methyl]-9H-fluorene
CID 140968918

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride?
The IUPAC name of 2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride (CID 19935980) is 2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride is CC(C)(C)c1ccc2c(c1CC1=CC=CC1)Cc1ccccc1-2.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of 2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride?
The InChIKey is MYMNECVMECPUGE-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H24.2ClH.Zr/c1-23(2,3)22-13-12-19-18-11-7-6-10-17(18)15-20(19)21(22)14-16-8-4-5-9-16;;;/h4-8,10-13H,9,14-15H2,1-3H3;2*1H;/q;;;+2/p-2.
What are the key properties of 2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride?
2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride has a molecular weight of 462.58 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(cyclopenta-1,3-dien-1-ylmethyl)-9H-fluorene;zirconium(2+);dichloride is sourced from PubChem (CID 19935980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).