cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide

C36H32Zr — CID 173203326

IUPACcyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide
SMILES[C-]1=CC=CC1.[Zr+2]=C1CCC1.c1ccc(Cc2ccc3[cH-]c4ccc(Cc5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C27H21.C5H5.C4H6.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;1-2-4-5-3-1;1-2-4-3-1;/h1-14,17-19H,15-16H2;1-3H,4H2;1-3H2;/q2*-1;;+2
InChIKeyDGYJIHHRPNFAPK-UHFFFAOYSA-N
MW555.88 g/mol
LogP9.09
Rot. Bonds4

About cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide

cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide (PubChem CID 173203326) has the molecular formula C36H32Zr and a molecular weight of 555.88 g/mol. Its IUPAC name is cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide.

Molecular Properties

Compound Namecyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide
PubChem CID173203326
Molecular FormulaC36H32Zr
Molecular Weight555.88 g/mol
Exact Mass554.16
IUPAC Namecyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide
SMILES[C-]1=CC=CC1.[Zr+2]=C1CCC1.c1ccc(Cc2ccc3[cH-]c4ccc(Cc5ccccc5)cc4c3c2)cc1
InChIInChI=1S/C27H21.C5H5.C4H6.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;1-2-4-5-3-1;1-2-4-3-1;/h1-14,17-19H,15-16H2;1-3H,4H2;1-3H2;/q2*-1;;+2
InChIKeyDGYJIHHRPNFAPK-UHFFFAOYSA-N
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.88
LogP ≤ 59.09
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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Launch Full Analysis

Related Compounds

cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87137180
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibromo-9H-fluoren-9-ide;dichloride
CID 87776287
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);2,7-diphenyl-9H-fluoren-9-ide
CID 173272622
cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-difluoro-9H-fluoren-9-ide
CID 87924727
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;dichloride
CID 87102160
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide
CID 173203282
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 89103997
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102132
carbanide;cyclohexylidenetitanium;cyclopenta-1,3-diene;9H-fluoren-9-ide
CID 173290394
cyclopenta-1,3-diene;9H-fluoren-9-ide;methylidenezirconium(2+);dichloride
CID 87327978
cyclopenta-1,3-diene;9H-fluoren-9-ide;titanium(4+);dichloride
CID 87101437
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 87775198

Frequently Asked Questions

What is the IUPAC name of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide?
The IUPAC name of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide (CID 173203326) is cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide.
What is the SMILES notation for cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide?
The canonical SMILES for cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide is [C-]1=CC=CC1.[Zr+2]=C1CCC1.c1ccc(Cc2ccc3[cH-]c4ccc(Cc5ccccc5)cc4c3c2)cc1.
What is the InChIKey of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide?
The InChIKey is DGYJIHHRPNFAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21.C5H5.C4H6.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;1-2-4-5-3-1;1-2-4-3-1;/h1-14,17-19H,15-16H2;1-3H,4H2;1-3H2;/q2*-1;;+2.
What are the key properties of cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide?
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide has a molecular weight of 555.88 g/mol, XLogP of 9.09, 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;3,6-dibenzyl-9H-fluoren-9-ide is sourced from PubChem (CID 173203326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).