cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride

C36H32Cl2Zr-2 — CID 161414728

IUPACcyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C1CCC1.[c-]1c(Cc2ccccc2)ccc2c1Cc1cc(Cc3ccccc3)ccc1-2.c1cc[cH-]c1
InChIInChI=1S/C27H21.C5H5.C4H6.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-26-24(17-22)19-25-18-23(12-14-27(25)26)16-21-9-5-2-6-10-21;1-2-4-5-3-1;1-2-4-3-1;;;/h1-14,17H,15-16,19H2;1-5H;1-3H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMWAVRMAYMKSDGI-UHFFFAOYSA-L
MW626.78 g/mol
LogP2.54
Rot. Bonds4

About cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride

cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 161414728) has the molecular formula C36H32Cl2Zr-2 and a molecular weight of 626.78 g/mol. Its IUPAC name is cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namecyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID161414728
Molecular FormulaC36H32Cl2Zr-2
Molecular Weight626.78 g/mol
Exact Mass624.09
IUPAC Namecyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
SMILES[Cl-].[Cl-].[Zr+2]=C1CCC1.[c-]1c(Cc2ccccc2)ccc2c1Cc1cc(Cc3ccccc3)ccc1-2.c1cc[cH-]c1
InChIInChI=1S/C27H21.C5H5.C4H6.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-26-24(17-22)19-25-18-23(12-14-27(25)26)16-21-9-5-2-6-10-21;1-2-4-5-3-1;1-2-4-3-1;;;/h1-14,17H,15-16,19H2;1-5H;1-3H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMWAVRMAYMKSDGI-UHFFFAOYSA-L
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.78
LogP ≤ 52.54
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 160986251
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
CID 172830451
cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;trimethyl-(7-trimethylsilyl-1,9-dihydrofluoren-1-id-2-yl)silane;dichloride
CID 160537126
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 160838199
5-benzyl-2,3-dihydro-1H-indene
CID 142307005
CID 172818608
CID 172818608
7-propan-2-yl-2-[(2-propan-2-ylphenyl)methyl]-1,9-dihydrofluoren-1-ide;titanium
CID 174651744
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide
CID 173203282
3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
CID 158527472
cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87775262
3-benzyl-9H-fluorene
CID 57310019
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 158127527

Frequently Asked Questions

What is the IUPAC name of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride (CID 161414728) is cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride is [Cl-].[Cl-].[Zr+2]=C1CCC1.[c-]1c(Cc2ccccc2)ccc2c1Cc1cc(Cc3ccccc3)ccc1-2.c1cc[cH-]c1.
What is the InChIKey of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is MWAVRMAYMKSDGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H21.C5H5.C4H6.2ClH.Zr/c1-3-7-20(8-4-1)15-22-11-13-26-24(17-22)19-25-18-23(12-14-27(25)26)16-21-9-5-2-6-10-21;1-2-4-5-3-1;1-2-4-3-1;;;/h1-14,17H,15-16,19H2;1-5H;1-3H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride?
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 626.78 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 161414728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).