cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+))

C62H103CsFe2N4P4 — CID 162267871

IUPACcesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+))
SMILESC#C.CC(C)(C)[P@@](c1ccccn1)C1CCCC1.CC(C)(C)[P@@](c1ccccn1)C1CCCC1.CC(C)(C)[P@@](c1ccccn1)C1CCCC1.CC(C)(C)[P@](c1ccccn1)C1CCCC1.[CH3-].[CH3-].[CH3-].[CH3-].[Cs+].[Fe+2].[Fe+2].[H-]
InChIInChI=1S/4C14H22NP.C2H2.4CH3.Cs.2Fe.H/c4*1-14(2,3)16(12-8-4-5-9-12)13-10-6-7-11-15-13;1-2;;;;;;;;/h4*6-7,10-12H,4-5,8-9H2,1-3H3;1-2H;4*1H3;;;;/q;;;;;4*-1;+1;2*+2;-1/t4*16-;;;;;;;;;/m1110........./s1
InChIKeyRPEJQYXQNASKGG-AQZBTCQBSA-N
MW1273.02 g/mol
LogP14.88
Rot. Bonds8

About cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+))

cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+)) (PubChem CID 162267871) has the molecular formula C62H103CsFe2N4P4 and a molecular weight of 1273.02 g/mol. Its IUPAC name is cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+)).

Molecular Properties

Compound Namecesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+))
PubChem CID162267871
Molecular FormulaC62H103CsFe2N4P4
Molecular Weight1273.02 g/mol
Exact Mass1272.49
IUPAC Namecesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+))
SMILESC#C.CC(C)(C)[P@@](c1ccccn1)C1CCCC1.CC(C)(C)[P@@](c1ccccn1)C1CCCC1.CC(C)(C)[P@@](c1ccccn1)C1CCCC1.CC(C)(C)[P@](c1ccccn1)C1CCCC1.[CH3-].[CH3-].[CH3-].[CH3-].[Cs+].[Fe+2].[Fe+2].[H-]
InChIInChI=1S/4C14H22NP.C2H2.4CH3.Cs.2Fe.H/c4*1-14(2,3)16(12-8-4-5-9-12)13-10-6-7-11-15-13;1-2;;;;;;;;/h4*6-7,10-12H,4-5,8-9H2,1-3H3;1-2H;4*1H3;;;;/q;;;;;4*-1;+1;2*+2;-1/t4*16-;;;;;;;;;/m1110........./s1
InChIKeyRPEJQYXQNASKGG-AQZBTCQBSA-N
XLogP14.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001273.02
LogP ≤ 514.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+))?
The IUPAC name of cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+)) (CID 162267871) is cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+)).
What is the SMILES notation for cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+))?
The canonical SMILES for cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+)) is C#C.CC(C)(C)[P@@](c1ccccn1)C1CCCC1.CC(C)(C)[P@@](c1ccccn1)C1CCCC1.CC(C)(C)[P@@](c1ccccn1)C1CCCC1.CC(C)(C)[P@](c1ccccn1)C1CCCC1.[CH3-].[CH3-].[CH3-].[CH3-].[Cs+].[Fe+2].[Fe+2].[H-].
What is the InChIKey of cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+))?
The InChIKey is RPEJQYXQNASKGG-AQZBTCQBSA-N. The full InChI is InChI=1S/4C14H22NP.C2H2.4CH3.Cs.2Fe.H/c4*1-14(2,3)16(12-8-4-5-9-12)13-10-6-7-11-15-13;1-2;;;;;;;;/h4*6-7,10-12H,4-5,8-9H2,1-3H3;1-2H;4*1H3;;;;/q;;;;;4*-1;+1;2*+2;-1/t4*16-;;;;;;;;;/m1110........./s1.
What are the key properties of cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+))?
cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+)) has a molecular weight of 1273.02 g/mol, XLogP of 14.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;acetylene;(R)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane;tris((S)-tert-butyl-cyclopentyl-pyridin-2-ylphosphane);carbanide;hydride;bis(iron(2+)) is sourced from PubChem (CID 162267871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).