bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium

C45H78Fe2O5P2+2 — CID 162272017

IUPACbis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium
SMILESC.C1CCCC1.C1CCCC1.CO.COC[C@@H]1CCO[C@H](C2CCCC2[P+](C)(C)c2ccccc2)O1.C[P+](C)(c1ccccc1)C1CCCC1C=O.[Fe].[Fe]
InChIInChI=1S/C19H30O3P.C14H20OP.2C5H10.CH4O.CH4.2Fe/c1-20-14-15-12-13-21-19(22-15)17-10-7-11-18(17)23(2,3)16-8-5-4-6-9-16;1-16(2,13-8-4-3-5-9-13)14-10-6-7-12(14)11-15;2*1-2-4-5-3-1;1-2;;;/h4-6,8-9,15,17-19H,7,10-14H2,1-3H3;3-5,8-9,11-12,14H,6-7,10H2,1-2H3;2*1-5H2;2H,1H3;1H4;;/q2*+1;;;;;;/t15-,17?,18?,19-;;;;;;;/m0......./s1
InChIKeySTKRSXTWVCQBDQ-IIOMKUPYSA-N
MW872.75 g/mol
LogP10.63
Rot. Bonds8

About bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium

bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium (PubChem CID 162272017) has the molecular formula C45H78Fe2O5P2+2 and a molecular weight of 872.75 g/mol. Its IUPAC name is bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium.

Molecular Properties

Compound Namebis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium
PubChem CID162272017
Molecular FormulaC45H78Fe2O5P2+2
Molecular Weight872.75 g/mol
Exact Mass872.40
IUPAC Namebis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium
SMILESC.C1CCCC1.C1CCCC1.CO.COC[C@@H]1CCO[C@H](C2CCCC2[P+](C)(C)c2ccccc2)O1.C[P+](C)(c1ccccc1)C1CCCC1C=O.[Fe].[Fe]
InChIInChI=1S/C19H30O3P.C14H20OP.2C5H10.CH4O.CH4.2Fe/c1-20-14-15-12-13-21-19(22-15)17-10-7-11-18(17)23(2,3)16-8-5-4-6-9-16;1-16(2,13-8-4-3-5-9-13)14-10-6-7-12(14)11-15;2*1-2-4-5-3-1;1-2;;;/h4-6,8-9,15,17-19H,7,10-14H2,1-3H3;3-5,8-9,11-12,14H,6-7,10H2,1-2H3;2*1-5H2;2H,1H3;1H4;;/q2*+1;;;;;;/t15-,17?,18?,19-;;;;;;;/m0......./s1
InChIKeySTKRSXTWVCQBDQ-IIOMKUPYSA-N
XLogP10.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.75
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium
CID 91349043
[2-(acetyloxymethyl)cyclopentyl]-dimethyl-phenylphosphanium;bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane
CID 162272492
[2-(hydroxymethyl)cyclopentyl]-dimethyl-phenylphosphanium
CID 90741599
(4S)-2-cyclopenta-1,3-dien-1-yl-4-(methoxymethyl)-1,3-dioxane
CID 135037400
CID 135047252
CID 135047252
[5-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopenta-1,3-dien-1-yl] acetate
CID 138976154
cyclopentane;[2-[(1R)-1-(dimethylamino)ethyl]cyclopentyl]-dimethyl-phenylphosphanium
CID 90743045
CID 10619380
CID 10619380
[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 16688961
N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-phenoxybenzamide
CID 133265551
bis(2-(methoxymethyl)oxirane);naphthalene
CID 90795590
(3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023036

Frequently Asked Questions

What is the IUPAC name of bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium?
The IUPAC name of bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium (CID 162272017) is bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium.
What is the SMILES notation for bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium?
The canonical SMILES for bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium is C.C1CCCC1.C1CCCC1.CO.COC[C@@H]1CCO[C@H](C2CCCC2[P+](C)(C)c2ccccc2)O1.C[P+](C)(c1ccccc1)C1CCCC1C=O.[Fe].[Fe].
What is the InChIKey of bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium?
The InChIKey is STKRSXTWVCQBDQ-IIOMKUPYSA-N. The full InChI is InChI=1S/C19H30O3P.C14H20OP.2C5H10.CH4O.CH4.2Fe/c1-20-14-15-12-13-21-19(22-15)17-10-7-11-18(17)23(2,3)16-8-5-4-6-9-16;1-16(2,13-8-4-3-5-9-13)14-10-6-7-12(14)11-15;2*1-2-4-5-3-1;1-2;;;/h4-6,8-9,15,17-19H,7,10-14H2,1-3H3;3-5,8-9,11-12,14H,6-7,10H2,1-2H3;2*1-5H2;2H,1H3;1H4;;/q2*+1;;;;;;/t15-,17?,18?,19-;;;;;;;/m0......./s1.
What are the key properties of bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium?
bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium has a molecular weight of 872.75 g/mol, XLogP of 10.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopentane);(2-formylcyclopentyl)-dimethyl-phenylphosphanium;iron;methane;methanol;[2-[(2S,4S)-4-(methoxymethyl)-1,3-dioxan-2-yl]cyclopentyl]-dimethyl-phenylphosphanium is sourced from PubChem (CID 162272017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).