cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide

C38H36Zr — CID 173203282

IUPACcyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide
SMILES[C-]1=CC=CC1.[Zr+2]=C1CCCCC1.[c-]1cc(Cc2ccccc2)cc2c1Cc1ccc(Cc3ccccc3)cc1-2
InChIInChI=1S/C27H21.C6H10.C5H5.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;1-2-4-6-5-3-1;1-2-4-5-3-1;/h1-13,17-18H,15-16,19H2;1-5H2;1-3H,4H2;/q-1;;-1;+2
InChIKeyZYPGMPMUYKBFOR-UHFFFAOYSA-N
MW583.93 g/mol
LogP9.21
Rot. Bonds4

About cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide

cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide (PubChem CID 173203282) has the molecular formula C38H36Zr and a molecular weight of 583.93 g/mol. Its IUPAC name is cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide.

Molecular Properties

Compound Namecyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide
PubChem CID173203282
Molecular FormulaC38H36Zr
Molecular Weight583.93 g/mol
Exact Mass582.19
IUPAC Namecyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide
SMILES[C-]1=CC=CC1.[Zr+2]=C1CCCCC1.[c-]1cc(Cc2ccccc2)cc2c1Cc1ccc(Cc3ccccc3)cc1-2
InChIInChI=1S/C27H21.C6H10.C5H5.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;1-2-4-6-5-3-1;1-2-4-5-3-1;/h1-13,17-18H,15-16,19H2;1-5H2;1-3H,4H2;/q-1;;-1;+2
InChIKeyZYPGMPMUYKBFOR-UHFFFAOYSA-N
XLogP9.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.93
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide with MolForge

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Launch Full Analysis

Related Compounds

cyclopenta-1,3-diene;cyclopropylidenezirconium(2+);3,6-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87775262
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-diphenyl-1,9-dihydrofluoren-1-ide
CID 173203085
3,6-dibenzyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dichloride
CID 158527472
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;trimethyl-(6-trimethylsilyl-1,9-dihydrofluoren-1-id-3-yl)silane;dichloride
CID 87776189
bis(cyclopenta-1,3-diene);bis(cyclopropylidenezirconium(2+));bis(trimethyl-(6-trimethylsilyl-1,9-dihydrofluoren-1-id-3-yl)silane);dichloride
CID 23078753
cyclobutylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-9H-fluoren-9-ide
CID 173203326
cycloheptylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
CID 160986251
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;2,7-dibenzyl-1,9-dihydrofluoren-1-ide;dichloride
CID 172830451
3-benzyl-9H-fluorene
CID 57310019
CID 173032541
CID 173032541
bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dinaphthalen-2-ylmethylidenezirconium(2+));dichloride
CID 23124134
bis(cyclopenta-1,3-diene);bis(3,6-ditert-butyl-1,9-dihydrofluoren-1-ide);bis(dipropylsilylidenezirconium(2+));dichloride
CID 23078804

Frequently Asked Questions

What is the IUPAC name of cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide?
The IUPAC name of cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide (CID 173203282) is cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide.
What is the SMILES notation for cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide?
The canonical SMILES for cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide is [C-]1=CC=CC1.[Zr+2]=C1CCCCC1.[c-]1cc(Cc2ccccc2)cc2c1Cc1ccc(Cc3ccccc3)cc1-2.
What is the InChIKey of cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide?
The InChIKey is ZYPGMPMUYKBFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21.C6H10.C5H5.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;1-2-4-6-5-3-1;1-2-4-5-3-1;/h1-13,17-18H,15-16,19H2;1-5H2;1-3H,4H2;/q-1;;-1;+2.
What are the key properties of cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide?
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide has a molecular weight of 583.93 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;3,6-dibenzyl-1,9-dihydrofluoren-1-ide is sourced from PubChem (CID 173203282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).