3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium

C23H29Cl2Zr- — CID 173029604

IUPAC3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium
SMILESCc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl[Zr]Cl
InChIInChI=1S/C23H29.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;;;/h9,12-13H,11H2,1-8H3;2*1H;/q-1;;;+2/p-2
InChIKeyNUJZRZVAHFVSAN-UHFFFAOYSA-L
MW467.62 g/mol
LogP7.65
Rot. Bonds

About 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium

3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium (PubChem CID 173029604) has the molecular formula C23H29Cl2Zr- and a molecular weight of 467.62 g/mol. Its IUPAC name is 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium.

Molecular Properties

Compound Name3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium
PubChem CID173029604
Molecular FormulaC23H29Cl2Zr-
Molecular Weight467.62 g/mol
Exact Mass465.07
IUPAC Name3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium
SMILESCc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl[Zr]Cl
InChIInChI=1S/C23H29.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;;;/h9,12-13H,11H2,1-8H3;2*1H;/q-1;;;+2/p-2
InChIKeyNUJZRZVAHFVSAN-UHFFFAOYSA-L
XLogP7.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;hafnium(4+);dichloride
CID 160761527
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride
CID 158817271
chlorobenzene;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
CID 87754578
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CID 87195839
butane;cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87754634
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1-iodo-4-[(4-iodophenyl)methyl]benzene;zirconium(2+);dichloride
CID 172859996
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;2,6-dimethylheptan-4-ylidenezirconium(2+)
CID 140528783
bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 87446846
3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);2-methyl-2-(4-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride
CID 172812875
benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium
CID 140525328
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;2H-naphthalen-2-ide;dihydrochloride
CID 87754278
bis(3-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87102011

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium?
The IUPAC name of 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium (CID 173029604) is 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium.
What is the SMILES notation for 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium?
The canonical SMILES for 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium is Cc1[c-]c2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)cc1C2.Cl[Zr]Cl.
What is the InChIKey of 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium?
The InChIKey is NUJZRZVAHFVSAN-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.2ClH.Zr/c1-14-9-16-11-17-10-15(2)21(23(6,7)8)13-19(17)18(16)12-20(14)22(3,4)5;;;/h9,12-13H,11H2,1-8H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium?
3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium has a molecular weight of 467.62 g/mol, XLogP of 7.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium is sourced from PubChem (CID 173029604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).