3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride

C27H21Cl2Zr — CID 158527472

IUPAC3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
SMILES[Cl-].[Cl-].[Zr+3].[c-]1cc(Cc2ccccc2)cc2c1Cc1ccc(Cc3ccccc3)cc1-2
InChIInChI=1S/C27H21.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-24-19-25-14-12-23(18-27(25)26(24)17-22)16-21-9-5-2-6-10-21;;;/h1-13,17-18H,15-16,19H2;2*1H;/q-1;;;+3/p-2
InChIKeyRRUPVSMJHJSTNH-UHFFFAOYSA-L
MW507.60 g/mol
LogP0.25
Rot. Bonds4

About 3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride

3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (PubChem CID 158527472) has the molecular formula C27H21Cl2Zr and a molecular weight of 507.60 g/mol. Its IUPAC name is 3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
PubChem CID158527472
Molecular FormulaC27H21Cl2Zr
Molecular Weight507.60 g/mol
Exact Mass505.01
IUPAC Name3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
SMILES[Cl-].[Cl-].[Zr+3].[c-]1cc(Cc2ccccc2)cc2c1Cc1ccc(Cc3ccccc3)cc1-2
InChIInChI=1S/C27H21.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-24-19-25-14-12-23(18-27(25)26(24)17-22)16-21-9-5-2-6-10-21;;;/h1-13,17-18H,15-16,19H2;2*1H;/q-1;;;+3/p-2
InChIKeyRRUPVSMJHJSTNH-UHFFFAOYSA-L
XLogP0.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 50.25
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;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87775262
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide
CID 173203282
3-benzyl-9H-fluorene
CID 57310019
3,6-bis(2-phenylpropan-2-yl)-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
CID 158728124
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 161073857
5-benzyl-2,3-dihydro-1H-indene
CID 142307005
2-[4-[(3-phenylphenyl)methyl]phenyl]-9H-fluorene
CID 142614829
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
CID 172713577
2-[(3,5-diethylphenyl)methyl]-9H-fluorene
CID 167699473
3,6-dicyclohexyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
CID 174745182
7-benzyl-2,4-dihydro-1H-isoquinolin-3-one
CID 139839851
5-benzyl-2-methyl-1H-indene
CID 139825397

Frequently Asked Questions

What is the IUPAC name of 3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The IUPAC name of 3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride (CID 158527472) is 3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is [Cl-].[Cl-].[Zr+3].[c-]1cc(Cc2ccccc2)cc2c1Cc1ccc(Cc3ccccc3)cc1-2.
What is the InChIKey of 3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
The InChIKey is RRUPVSMJHJSTNH-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H21.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-24-19-25-14-12-23(18-27(25)26(24)17-22)16-21-9-5-2-6-10-21;;;/h1-13,17-18H,15-16,19H2;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride?
3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride has a molecular weight of 507.60 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 158527472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).