cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride

C64H78Cl2Zr2-4 — CID 18785394

IUPACcyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride
SMILESCC(C)(C)c1ccc2c(c1)=CC1=[C-]C(C3=CC=CC3)(C(C)(C)C)C=CC=21.CC(C)(C)c1ccc2c(c1)=CC1=[C-]C(C3=CC=CC3)(C(C)(C)C)C=CC=21.[Cl-].[Cl-].[Zr]=C1CCCCC1.[Zr]=C1CCCCC1
InChIInChI=1S/2C26H29.2C6H10.2ClH.2Zr/c2*1-24(2,3)21-11-12-22-18(16-21)15-19-17-26(25(4,5)6,14-13-23(19)22)20-9-7-8-10-20;2*1-2-4-6-5-3-1;;;;/h2*7-9,11-16H,10H2,1-6H3;2*1-5H2;2*1H;;/q2*-1;;;;;;/p-2
InChIKeySJCPQKPTLIQGCH-UHFFFAOYSA-L
MW1100.68 g/mol
LogP7.64
Rot. Bonds2

About cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride

cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride (PubChem CID 18785394) has the molecular formula C64H78Cl2Zr2-4 and a molecular weight of 1100.68 g/mol. Its IUPAC name is cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride.

Molecular Properties

Compound Namecyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride
PubChem CID18785394
Molecular FormulaC64H78Cl2Zr2-4
Molecular Weight1100.68 g/mol
Exact Mass1096.36
IUPAC Namecyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride
SMILESCC(C)(C)c1ccc2c(c1)=CC1=[C-]C(C3=CC=CC3)(C(C)(C)C)C=CC=21.CC(C)(C)c1ccc2c(c1)=CC1=[C-]C(C3=CC=CC3)(C(C)(C)C)C=CC=21.[Cl-].[Cl-].[Zr]=C1CCCCC1.[Zr]=C1CCCCC1
InChIInChI=1S/2C26H29.2C6H10.2ClH.2Zr/c2*1-24(2,3)21-11-12-22-18(16-21)15-19-17-26(25(4,5)6,14-13-23(19)22)20-9-7-8-10-20;2*1-2-4-6-5-3-1;;;;/h2*7-9,11-16H,10H2,1-6H3;2*1-5H2;2*1H;;/q2*-1;;;;;;/p-2
InChIKeySJCPQKPTLIQGCH-UHFFFAOYSA-L
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.68
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride?
The IUPAC name of cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride (CID 18785394) is cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride.
What is the SMILES notation for cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride?
The canonical SMILES for cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride is CC(C)(C)c1ccc2c(c1)=CC1=[C-]C(C3=CC=CC3)(C(C)(C)C)C=CC=21.CC(C)(C)c1ccc2c(c1)=CC1=[C-]C(C3=CC=CC3)(C(C)(C)C)C=CC=21.[Cl-].[Cl-].[Zr]=C1CCCCC1.[Zr]=C1CCCCC1.
What is the InChIKey of cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride?
The InChIKey is SJCPQKPTLIQGCH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H29.2C6H10.2ClH.2Zr/c2*1-24(2,3)21-11-12-22-18(16-21)15-19-17-26(25(4,5)6,14-13-23(19)22)20-9-7-8-10-20;2*1-2-4-6-5-3-1;;;;/h2*7-9,11-16H,10H2,1-6H3;2*1-5H2;2*1H;;/q2*-1;;;;;;/p-2.
What are the key properties of cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride?
cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride has a molecular weight of 1100.68 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidenezirconium;bis(2,7-ditert-butyl-2-cyclopenta-1,3-dien-1-yl-1H-fluoren-1-ide);dichloride is sourced from PubChem (CID 18785394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).