3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride

C34H40Cl2OZr-2 — CID 87140909

IUPAC3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)=[Zr+2].CC1[C-]=CC(c2ccco2)=C1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C10H9O.C3H6.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-4-5-9(7-8)10-3-2-6-11-10;1-3-2;;;/h7,9-10,12-13H,11H2,1-6H3;2-3,5-8H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIXNPMLFUCIAWSC-UHFFFAOYSA-L
MW626.82 g/mol
LogP3.08
Rot. Bonds1

About 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride

3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87140909) has the molecular formula C34H40Cl2OZr-2 and a molecular weight of 626.82 g/mol. Its IUPAC name is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride
PubChem CID87140909
Molecular FormulaC34H40Cl2OZr-2
Molecular Weight626.82 g/mol
Exact Mass624.15
IUPAC Name3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)=[Zr+2].CC1[C-]=CC(c2ccco2)=C1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C10H9O.C3H6.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-4-5-9(7-8)10-3-2-6-11-10;1-3-2;;;/h7,9-10,12-13H,11H2,1-6H3;2-3,5-8H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIXNPMLFUCIAWSC-UHFFFAOYSA-L
XLogP3.08
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.82
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride (CID 87140909) is 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC(C)=[Zr+2].CC1[C-]=CC(c2ccco2)=C1.[Cl-].[Cl-].
What is the InChIKey of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is IXNPMLFUCIAWSC-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C10H9O.C3H6.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-8-4-5-9(7-8)10-3-2-6-11-10;1-3-2;;;/h7,9-10,12-13H,11H2,1-6H3;2-3,5-8H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride?
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 626.82 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)furan;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87140909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).