bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride

C26H44Cl2Zr — CID 174241252

IUPACbis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCCC(C)(C1=[C-]CC=C1)C(C)(C)C.CCC(C)(C1=[C-]CC=C1)C(C)(C)C.Cl.Cl.[Zr+2]
InChIInChI=1S/2C13H21.2ClH.Zr/c2*1-6-13(5,12(2,3)4)11-9-7-8-10-11;;;/h2*7,9H,6,8H2,1-5H3;2*1H;/q2*-1;;;+2
InChIKeyCCNHGBFVRDMPAD-UHFFFAOYSA-N
MW518.77 g/mol
LogP9.12
Rot. Bonds4

About bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride

bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride (PubChem CID 174241252) has the molecular formula C26H44Cl2Zr and a molecular weight of 518.77 g/mol. Its IUPAC name is bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
PubChem CID174241252
Molecular FormulaC26H44Cl2Zr
Molecular Weight518.77 g/mol
Exact Mass516.19
IUPAC Namebis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
SMILESCCC(C)(C1=[C-]CC=C1)C(C)(C)C.CCC(C)(C1=[C-]CC=C1)C(C)(C)C.Cl.Cl.[Zr+2]
InChIInChI=1S/2C13H21.2ClH.Zr/c2*1-6-13(5,12(2,3)4)11-9-7-8-10-11;;;/h2*7,9H,6,8H2,1-5H3;2*1H;/q2*-1;;;+2
InChIKeyCCNHGBFVRDMPAD-UHFFFAOYSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.77
LogP ≤ 59.12
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

Zirconium, dichloro(((1,2,3,4,5-eta)-3-(1,1-dimethylethyl)-2,4-cyclopentadien-1-ylidene)(1-methylethylidene)((1,2,3,3a,7a-eta)-2-methyl-1H-inden-1-ylidene))-
CID 134814661
(5R)-1,2,3,5-tetramethyl-5-[(1S)-1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl]cyclopenta-1,3-diene
CID 21630357
Zirconium(4+) chloride 2-tert-butylcyclopenta-1,3-dien-1-ide (1/2/2)
CID 22323813
(5E)-1,3-ditert-butyl-5-(2,4-ditert-butylcyclopenta-2,4-dien-1-ylidene)cyclopenta-1,3-diene
CID 6314509
Cyclopentene;penta-1,3-diene;2,4,4-trimethylpent-1-ene
CID 57352584
cyclopentene;(3E)-penta-1,3-diene;2,4,4-trimethylpent-1-ene
CID 6455643
2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3-methyl-5H-inden-7a-ide;zirconium(4+);dichloride
CID 170854442
2-[2,3-Dimethyl-3-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)butan-2-yl]-5-propan-2-ylidenecyclopenta-1,3-diene
CID 14939026
3-[2,3-Dimethyl-3-(4-propan-2-ylcyclopenta-1,4-dien-1-yl)butan-2-yl]-1-propan-2-ylcyclopenta-1,3-diene
CID 15417058
2-[2,3-Dimethyl-3-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)butan-2-yl]-5-propan-2-ylidenecyclopenta-1,3-diene
CID 15417059
2,2,3,3,8,8,9,9-Octamethyltricyclo[8.2.1.14,7]tetradeca-1(13),5,7(14),11-tetraene
CID 100941388
2,2-Bis(3-t-butyl-cyclopentadienyl)propane
CID 15319848

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The IUPAC name of bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride (CID 174241252) is bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride.
What is the SMILES notation for bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The canonical SMILES for bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride is CCC(C)(C1=[C-]CC=C1)C(C)(C)C.CCC(C)(C1=[C-]CC=C1)C(C)(C)C.Cl.Cl.[Zr+2].
What is the InChIKey of bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
The InChIKey is CCNHGBFVRDMPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21.2ClH.Zr/c2*1-6-13(5,12(2,3)4)11-9-7-8-10-11;;;/h2*7,9H,6,8H2,1-5H3;2*1H;/q2*-1;;;+2.
What are the key properties of bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride?
bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride has a molecular weight of 518.77 g/mol, XLogP of 9.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride is sourced from PubChem (CID 174241252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).