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

C11H21Br3PZr- — CID 173325284

IUPAC(2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide
SMILESBr.Br.Br.CP(C)CC(C)(C)C1=[C-]CC=C1.[Zr]
InChIInChI=1S/C11H18P.3BrH.Zr/c1-11(2,9-12(3)4)10-7-5-6-8-10;;;;/h5,7H,6,9H2,1-4H3;3*1H;/q-1;;;;
InChIKeyCHBBVRIJNQOWJP-UHFFFAOYSA-N
MW515.20 g/mol
LogP5.17
Rot. Bonds3

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

(2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide (PubChem CID 173325284) has the molecular formula C11H21Br3PZr- and a molecular weight of 515.20 g/mol. Its IUPAC name is (2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide.

Molecular Properties

Compound Name(2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide
PubChem CID173325284
Molecular FormulaC11H21Br3PZr-
Molecular Weight515.20 g/mol
Exact Mass510.80
IUPAC Name(2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide
SMILESBr.Br.Br.CP(C)CC(C)(C)C1=[C-]CC=C1.[Zr]
InChIInChI=1S/C11H18P.3BrH.Zr/c1-11(2,9-12(3)4)10-7-5-6-8-10;;;;/h5,7H,6,9H2,1-4H3;3*1H;/q-1;;;;
InChIKeyCHBBVRIJNQOWJP-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.20
LogP ≤ 55.17
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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Related Compounds

bis(2-(2-methylbutan-2-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 87359454
2-tert-butylcyclopenta-1,3-diene;zirconium;hydrochloride
CID 175020191
bis(2-tert-butylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
CID 23212513
bis(2-tert-butylcyclopenta-1,3-diene);hafnium;hydride
CID 173149571
(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrobromide
CID 173325301
bis(2-(2,2,3-trimethylpentan-3-yl)cyclopenta-1,3-diene);zirconium(2+);dihydrochloride
CID 174241252
CID 173337608
CID 173337608
(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;zirconium;trihydrochloride
CID 173325419
(2-cyclopenta-1,4-dien-1-yl-3,3-dimethylbutyl)-dimethylphosphane;hafnium;trihydrochloride
CID 173325393
2-cyclopenta-1,4-dien-1-ylpropyl(dimethyl)phosphane;zirconium;trihydrochloride
CID 173325373
2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
CID 18764321
2-cyclopenta-1,4-dien-1-ylpropan-2-ylbenzene;vanadium;trihydrochloride
CID 173225803

Frequently Asked Questions

What is the IUPAC name of (2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide?
The IUPAC name of (2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide (CID 173325284) is (2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide.
What is the SMILES notation for (2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide?
The canonical SMILES for (2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide is Br.Br.Br.CP(C)CC(C)(C)C1=[C-]CC=C1.[Zr].
What is the InChIKey of (2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide?
The InChIKey is CHBBVRIJNQOWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18P.3BrH.Zr/c1-11(2,9-12(3)4)10-7-5-6-8-10;;;;/h5,7H,6,9H2,1-4H3;3*1H;/q-1;;;;.
What are the key properties of (2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide?
(2-cyclopenta-1,4-dien-1-yl-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide has a molecular weight of 515.20 g/mol, XLogP of 5.17, 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-2-methylpropyl)-dimethylphosphane;zirconium;trihydrobromide is sourced from PubChem (CID 173325284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).