(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide

C13H25Br3PZr- — CID 173325301

IUPAC(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide
SMILESBr.Br.Br.CP(C)CC(C1=[C-]CC=C1)C(C)(C)C.[Zr]
InChIInChI=1S/C13H22P.3BrH.Zr/c1-13(2,3)12(10-14(4)5)11-8-6-7-9-11;;;;/h6,8,12H,7,10H2,1-5H3;3*1H;/q-1;;;;
InChIKeyYPBPPHARXDVYHV-UHFFFAOYSA-N
MW543.25 g/mol
LogP5.81
Rot. Bonds3

About (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide

(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide (PubChem CID 173325301) has the molecular formula C13H25Br3PZr- and a molecular weight of 543.25 g/mol. Its IUPAC name is (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide.

Molecular Properties

Compound Name(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide
PubChem CID173325301
Molecular FormulaC13H25Br3PZr-
Molecular Weight543.25 g/mol
Exact Mass538.83
IUPAC Name(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide
SMILESBr.Br.Br.CP(C)CC(C1=[C-]CC=C1)C(C)(C)C.[Zr]
InChIInChI=1S/C13H22P.3BrH.Zr/c1-13(2,3)12(10-14(4)5)11-8-6-7-9-11;;;;/h6,8,12H,7,10H2,1-5H3;3*1H;/q-1;;;;
InChIKeyYPBPPHARXDVYHV-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.25
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide?
The IUPAC name of (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide (CID 173325301) is (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide.
What is the SMILES notation for (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide?
The canonical SMILES for (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide is Br.Br.Br.CP(C)CC(C1=[C-]CC=C1)C(C)(C)C.[Zr].
What is the InChIKey of (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide?
The InChIKey is YPBPPHARXDVYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22P.3BrH.Zr/c1-13(2,3)12(10-14(4)5)11-8-6-7-9-11;;;;/h6,8,12H,7,10H2,1-5H3;3*1H;/q-1;;;;.
What are the key properties of (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide?
(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide has a molecular weight of 543.25 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide is sourced from PubChem (CID 173325301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).