2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride

C34H42Cl2Zr — CID 87960811

IUPAC2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride
SMILESC=c1cc2c(c(C3=CC=CC3)c1C(C)(C)C)=[C-]c1cc(C(C)(C)C)ccc1-2.[CH2-]C1CCCCC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C27H29.C7H13.2ClH.Zr/c1-17-14-22-21-13-12-20(26(2,3)4)15-19(21)16-23(22)24(18-10-8-9-11-18)25(17)27(5,6)7;1-7-5-3-2-4-6-7;;;/h8-10,12-15H,1,11H2,2-7H3;7H,1-6H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyFHIYXUNANVJWND-UHFFFAOYSA-L
MW612.84 g/mol
LogP2.13
Rot. Bonds1

About 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride

2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride (PubChem CID 87960811) has the molecular formula C34H42Cl2Zr and a molecular weight of 612.84 g/mol. Its IUPAC name is 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride.

Molecular Properties

Compound Name2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride
PubChem CID87960811
Molecular FormulaC34H42Cl2Zr
Molecular Weight612.84 g/mol
Exact Mass610.17
IUPAC Name2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride
SMILESC=c1cc2c(c(C3=CC=CC3)c1C(C)(C)C)=[C-]c1cc(C(C)(C)C)ccc1-2.[CH2-]C1CCCCC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C27H29.C7H13.2ClH.Zr/c1-17-14-22-21-13-12-20(26(2,3)4)15-19(21)16-23(22)24(18-10-8-9-11-18)25(17)27(5,6)7;1-7-5-3-2-4-6-7;;;/h8-10,12-15H,1,11H2,2-7H3;7H,1-6H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyFHIYXUNANVJWND-UHFFFAOYSA-L
XLogP2.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.84
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride?
The IUPAC name of 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride (CID 87960811) is 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride.
What is the SMILES notation for 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride?
The canonical SMILES for 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride is C=c1cc2c(c(C3=CC=CC3)c1C(C)(C)C)=[C-]c1cc(C(C)(C)C)ccc1-2.[CH2-]C1CCCCC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride?
The InChIKey is FHIYXUNANVJWND-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C7H13.2ClH.Zr/c1-17-14-22-21-13-12-20(26(2,3)4)15-19(21)16-23(22)24(18-10-8-9-11-18)25(17)27(5,6)7;1-7-5-3-2-4-6-7;;;/h8-10,12-15H,1,11H2,2-7H3;7H,1-6H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride?
2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride has a molecular weight of 612.84 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-3-methylidene-9H-fluoren-9-ide;methanidylcyclohexane;zirconium(4+);dichloride is sourced from PubChem (CID 87960811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).