cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride

C50H50Cl2Zr2-4 — CID 18785412

IUPACcyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride
SMILESCc1cc2c([c-]c1C1=CC=CC1)Cc1ccccc1-2.Cc1cc2c([c-]c1C1=CC=CC1)Cc1ccccc1-2.[Cl-].[Cl-].[Zr]=C1CCCCC1.[Zr]=C1CCCCC1
InChIInChI=1S/2C19H15.2C6H10.2ClH.2Zr/c2*1-13-10-19-16(11-15-8-4-5-9-17(15)19)12-18(13)14-6-2-3-7-14;2*1-2-4-6-5-3-1;;;;/h2*2-6,8-10H,7,11H2,1H3;2*1-5H2;2*1H;;/q2*-1;;;;;;/p-2
InChIKeyVRCTXMHGBMLVEN-UHFFFAOYSA-L
MW904.30 g/mol
LogP6.77
Rot. Bonds2

About cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride

cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride (PubChem CID 18785412) has the molecular formula C50H50Cl2Zr2-4 and a molecular weight of 904.30 g/mol. Its IUPAC name is cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride.

Molecular Properties

Compound Namecyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride
PubChem CID18785412
Molecular FormulaC50H50Cl2Zr2-4
Molecular Weight904.30 g/mol
Exact Mass900.14
IUPAC Namecyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride
SMILESCc1cc2c([c-]c1C1=CC=CC1)Cc1ccccc1-2.Cc1cc2c([c-]c1C1=CC=CC1)Cc1ccccc1-2.[Cl-].[Cl-].[Zr]=C1CCCCC1.[Zr]=C1CCCCC1
InChIInChI=1S/2C19H15.2C6H10.2ClH.2Zr/c2*1-13-10-19-16(11-15-8-4-5-9-17(15)19)12-18(13)14-6-2-3-7-14;2*1-2-4-6-5-3-1;;;;/h2*2-6,8-10H,7,11H2,1H3;2*1-5H2;2*1H;;/q2*-1;;;;;;/p-2
InChIKeyVRCTXMHGBMLVEN-UHFFFAOYSA-L
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.30
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride with MolForge

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Launch Full Analysis

Related Compounds

cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride
CID 18785407
carbanide;2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride
CID 173014129
cyclopenta-1,3-diene;2-(4-fluorophenyl)-3-methyl-1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride
CID 159682527
2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);difluoride
CID 87531949
3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium
CID 174349240
2,3-dimethyl-1,9-dihydrofluoren-1-ide;bis(5-methylcyclopenta-1,3-diene);zirconium(3+)
CID 151556902
tetrakis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(2+));dichloride
CID 18469369
bis(2-methyl-1,9-dihydrofluoren-1-ide);titanium(4+);dichloride
CID 87200949
2-(6-cyclopenta-1,3-dien-1-yl-1H-inden-2-yl)-9H-fluorene
CID 155571314
bis(2,3-dimethoxy-1,9-dihydrofluoren-1-ide);titanium(2+)
CID 87295952
2,3-diphenyl-1,9-dihydrofluoren-1-ide;silylidenezirconium(2+);1,2,3,4-tetramethylcyclopenta-1,3-diene;dichloride
CID 172684898
tetracyclo[9.7.0.03,9.012,17]octadeca-1(11),2,9,12,14,16-hexaene
CID 90965894

Frequently Asked Questions

What is the IUPAC name of cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride?
The IUPAC name of cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride (CID 18785412) is cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride.
What is the SMILES notation for cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride?
The canonical SMILES for cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride is Cc1cc2c([c-]c1C1=CC=CC1)Cc1ccccc1-2.Cc1cc2c([c-]c1C1=CC=CC1)Cc1ccccc1-2.[Cl-].[Cl-].[Zr]=C1CCCCC1.[Zr]=C1CCCCC1.
What is the InChIKey of cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride?
The InChIKey is VRCTXMHGBMLVEN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H15.2C6H10.2ClH.2Zr/c2*1-13-10-19-16(11-15-8-4-5-9-17(15)19)12-18(13)14-6-2-3-7-14;2*1-2-4-6-5-3-1;;;;/h2*2-6,8-10H,7,11H2,1H3;2*1-5H2;2*1H;;/q2*-1;;;;;;/p-2.
What are the key properties of cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride?
cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride has a molecular weight of 904.30 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride is sourced from PubChem (CID 18785412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).