3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride

C23H29Cl2Zr — CID 174502821

IUPAC3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
SMILESCCCCc1cc2c([c-]c1C)Cc1cc(C)c(CCCC)cc1-2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H29.2ClH.Zr/c1-5-7-9-18-14-22-20(11-16(18)3)13-21-12-17(4)19(10-8-6-2)15-23(21)22;;;/h11,14-15H,5-10,13H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyVNZDYQCDHHBAIK-UHFFFAOYSA-L
MW467.62 g/mol
LogP0.37
Rot. Bonds6

About 3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride

3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (PubChem CID 174502821) has the molecular formula C23H29Cl2Zr and a molecular weight of 467.62 g/mol. Its IUPAC name is 3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
PubChem CID174502821
Molecular FormulaC23H29Cl2Zr
Molecular Weight467.62 g/mol
Exact Mass465.07
IUPAC Name3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
SMILESCCCCc1cc2c([c-]c1C)Cc1cc(C)c(CCCC)cc1-2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H29.2ClH.Zr/c1-5-7-9-18-14-22-20(11-16(18)3)13-21-12-17(4)19(10-8-6-2)15-23(21)22;;;/h11,14-15H,5-10,13H2,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyVNZDYQCDHHBAIK-UHFFFAOYSA-L
XLogP0.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 50.37
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

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CID 155667588
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3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichlorozirconium
CID 173029604
4-[8-[2,7-dimethyl-6-[8-[4-(N-phenylanilino)phenyl]octyl]-9H-fluoren-3-yl]octyl]-N,N-diphenylaniline
CID 58412071
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;hafnium(4+);dichloride
CID 160761527
2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,3,6,7-tetramethyl-1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
CID 87787565
2-butyl-3-methylnaphthalene
CID 173304138
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;propylidenezirconium(2+);dichloride
CID 158817271
5-butyl-6-methyl-2,3-dihydro-1-benzofuran;ethane
CID 159893574
5-butyl-4-methyl-2,3-dihydro-1H-indene
CID 86046523
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2-methylphenyl)-1,9-dihydrofluoren-1-ide;nonan-5-ylidenezirconium(2+);dichloride
CID 158413996
1-butyl-4-methoxy-2,5-dimethylbenzene
CID 142173395

Frequently Asked Questions

What is the IUPAC name of 3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The IUPAC name of 3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (CID 174502821) is 3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is CCCCc1cc2c([c-]c1C)Cc1cc(C)c(CCCC)cc1-2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The InChIKey is VNZDYQCDHHBAIK-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H29.2ClH.Zr/c1-5-7-9-18-14-22-20(11-16(18)3)13-21-12-17(4)19(10-8-6-2)15-23(21)22;;;/h11,14-15H,5-10,13H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride has a molecular weight of 467.62 g/mol, XLogP of 0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibutyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 174502821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).