bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride

C78H104Cl4O2Zr2 — CID 173337709

IUPACbis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride
SMILESCC(C)(C)c1cc(C2=[C-]CC=C2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(C2=[C-]CC=C2)cc(C(C)(C)C)c1.COc1c(C(C)(C)C)cc(C2=[C-]CC=C2)cc1C(C)(C)C.COc1c(C(C)(C)C)cc(C2=[C-]CC=C2)cc1C(C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4].[Zr+4]
InChIInChI=1S/2C20H27O.2C19H25.4ClH.2Zr/c2*1-19(2,3)16-12-15(14-10-8-9-11-14)13-17(18(16)21-7)20(4,5)6;2*1-18(2,3)16-11-15(14-9-7-8-10-14)12-17(13-16)19(4,5)6;;;;;;/h2*8,10,12-13H,9H2,1-7H3;2*7,9,11-13H,8H2,1-6H3;4*1H;;/q4*-1;;;;;2*+4/p-4
InChIKeyWGUCAWZFKJVKKM-UHFFFAOYSA-J
MW1397.95 g/mol
LogP9.74
Rot. Bonds6

About bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride

bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride (PubChem CID 173337709) has the molecular formula C78H104Cl4O2Zr2 and a molecular weight of 1397.95 g/mol. Its IUPAC name is bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride.

Molecular Properties

Compound Namebis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride
PubChem CID173337709
Molecular FormulaC78H104Cl4O2Zr2
Molecular Weight1397.95 g/mol
Exact Mass1392.49
IUPAC Namebis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride
SMILESCC(C)(C)c1cc(C2=[C-]CC=C2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(C2=[C-]CC=C2)cc(C(C)(C)C)c1.COc1c(C(C)(C)C)cc(C2=[C-]CC=C2)cc1C(C)(C)C.COc1c(C(C)(C)C)cc(C2=[C-]CC=C2)cc1C(C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4].[Zr+4]
InChIInChI=1S/2C20H27O.2C19H25.4ClH.2Zr/c2*1-19(2,3)16-12-15(14-10-8-9-11-14)13-17(18(16)21-7)20(4,5)6;2*1-18(2,3)16-11-15(14-9-7-8-10-14)12-17(13-16)19(4,5)6;;;;;;/h2*8,10,12-13H,9H2,1-7H3;2*7,9,11-13H,8H2,1-6H3;4*1H;;/q4*-1;;;;;2*+4/p-4
InChIKeyWGUCAWZFKJVKKM-UHFFFAOYSA-J
XLogP9.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001397.95
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride?
The IUPAC name of bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride (CID 173337709) is bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride.
What is the SMILES notation for bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride?
The canonical SMILES for bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride is CC(C)(C)c1cc(C2=[C-]CC=C2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(C2=[C-]CC=C2)cc(C(C)(C)C)c1.COc1c(C(C)(C)C)cc(C2=[C-]CC=C2)cc1C(C)(C)C.COc1c(C(C)(C)C)cc(C2=[C-]CC=C2)cc1C(C)(C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4].[Zr+4].
What is the InChIKey of bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride?
The InChIKey is WGUCAWZFKJVKKM-UHFFFAOYSA-J. The full InChI is InChI=1S/2C20H27O.2C19H25.4ClH.2Zr/c2*1-19(2,3)16-12-15(14-10-8-9-11-14)13-17(18(16)21-7)20(4,5)6;2*1-18(2,3)16-11-15(14-9-7-8-10-14)12-17(13-16)19(4,5)6;;;;;;/h2*8,10,12-13H,9H2,1-7H3;2*7,9,11-13H,8H2,1-6H3;4*1H;;/q4*-1;;;;;2*+4/p-4.
What are the key properties of bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride?
bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride has a molecular weight of 1397.95 g/mol, XLogP of 9.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-ylbenzene);bis(1,3-ditert-butyl-5-cyclopenta-1,4-dien-1-yl-2-methoxybenzene);bis(zirconium(4+));tetrachloride is sourced from PubChem (CID 173337709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).