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

C48H46Cl2Zr2-4 — CID 18785407

IUPACcyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride
SMILES[Cl-].[Cl-].[Zr]=C1CCCCC1.[Zr]=C1CCCCC1.[c-]1c(C2=CC=CC2)ccc2c1Cc1ccccc1-2.[c-]1c(C2=CC=CC2)ccc2c1Cc1ccccc1-2
InChIInChI=1S/2C18H13.2C6H10.2ClH.2Zr/c2*1-2-6-13(5-1)14-9-10-18-16(11-14)12-15-7-3-4-8-17(15)18;2*1-2-4-6-5-3-1;;;;/h2*1-5,7-10H,6,12H2;2*1-5H2;2*1H;;/q2*-1;;;;;;/p-2
InChIKeyANBBIARPEAVNEF-UHFFFAOYSA-L
MW876.25 g/mol
LogP6.15
Rot. Bonds2

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

cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride (PubChem CID 18785407) has the molecular formula C48H46Cl2Zr2-4 and a molecular weight of 876.25 g/mol. Its IUPAC name is cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride.

Molecular Properties

Compound Namecyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride
PubChem CID18785407
Molecular FormulaC48H46Cl2Zr2-4
Molecular Weight876.25 g/mol
Exact Mass872.11
IUPAC Namecyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride
SMILES[Cl-].[Cl-].[Zr]=C1CCCCC1.[Zr]=C1CCCCC1.[c-]1c(C2=CC=CC2)ccc2c1Cc1ccccc1-2.[c-]1c(C2=CC=CC2)ccc2c1Cc1ccccc1-2
InChIInChI=1S/2C18H13.2C6H10.2ClH.2Zr/c2*1-2-6-13(5-1)14-9-10-18-16(11-14)12-15-7-3-4-8-17(15)18;2*1-2-4-6-5-3-1;;;;/h2*1-5,7-10H,6,12H2;2*1-5H2;2*1H;;/q2*-1;;;;;;/p-2
InChIKeyANBBIARPEAVNEF-UHFFFAOYSA-L
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.25
LogP ≤ 56.15
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

carbanide;2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride
CID 173014129
cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride
CID 18785412
2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);difluoride
CID 87531949
CID 173060795
CID 173060795
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-cyclopenta-1,3-dien-1-yl-1-propyl-9H-fluorene
CID 21254346
methanol;2-methyl-1,9-dihydrofluoren-1-ide;titanium
CID 174331013
2-(6-cyclopenta-1,3-dien-1-yl-1H-inden-2-yl)-9H-fluorene
CID 155571314
dichlorozirconium(2+);bis(2-methyl-1,9-dihydrofluoren-1-ide)
CID 87824196
2-methyl-1,9-dihydrofluoren-1-ide;trichlorotitanium(1+)
CID 87704393
cyclopenta-1,3-diene;cyclopentylidenetitanium(2+);2,7-diphenyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87146315

Frequently Asked Questions

What is the IUPAC name of cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride?
The IUPAC name of cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride (CID 18785407) is cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride.
What is the SMILES notation for cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride?
The canonical SMILES for cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride is [Cl-].[Cl-].[Zr]=C1CCCCC1.[Zr]=C1CCCCC1.[c-]1c(C2=CC=CC2)ccc2c1Cc1ccccc1-2.[c-]1c(C2=CC=CC2)ccc2c1Cc1ccccc1-2.
What is the InChIKey of cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride?
The InChIKey is ANBBIARPEAVNEF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H13.2C6H10.2ClH.2Zr/c2*1-2-6-13(5-1)14-9-10-18-16(11-14)12-15-7-3-4-8-17(15)18;2*1-2-4-6-5-3-1;;;;/h2*1-5,7-10H,6,12H2;2*1-5H2;2*1H;;/q2*-1;;;;;;/p-2.
What are the key properties of cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride?
cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide);dichloride has a molecular weight of 876.25 g/mol, XLogP of 6.15, 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-1,9-dihydrofluoren-1-ide);dichloride is sourced from PubChem (CID 18785407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).