bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone

C45H74Fe2N2O10Si4 — CID 159279491

IUPACbis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone
SMILESCC#N.CC#N.CCC1(CC)CC2=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C2C1.C[Si](C)(C)C1=C2CCCCC2=C([Si](C)(C)C)C1=O.O=C=O.O=C=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH3-].[CH3-].[Fe+3].[Fe+3]
InChIInChI=1S/C18H32OSi2.C15H26OSi2.2C2H3N.2CO2.4CHO.2CH3.2Fe/c1-9-18(10-2)11-13-14(12-18)17(21(6,7)8)15(19)16(13)20(3,4)5;1-17(2,3)14-11-9-7-8-10-12(11)15(13(14)16)18(4,5)6;2*1-2-3;2*2-1-3;4*1-2;;;;/h9-12H2,1-8H3;7-10H2,1-6H3;2*1H3;;;4*1H;2*1H3;;/q;;;;;;6*-1;2*+3
InChIKeyMEPMEBZRGRFFCH-UHFFFAOYSA-N
MW1027.12 g/mol
LogP9.70
Rot. Bonds6

About bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone

bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone (PubChem CID 159279491) has the molecular formula C45H74Fe2N2O10Si4 and a molecular weight of 1027.12 g/mol. Its IUPAC name is bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone.

Molecular Properties

Compound Namebis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone
PubChem CID159279491
Molecular FormulaC45H74Fe2N2O10Si4
Molecular Weight1027.12 g/mol
Exact Mass1026.31
IUPAC Namebis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone
SMILESCC#N.CC#N.CCC1(CC)CC2=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C2C1.C[Si](C)(C)C1=C2CCCCC2=C([Si](C)(C)C)C1=O.O=C=O.O=C=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH3-].[CH3-].[Fe+3].[Fe+3]
InChIInChI=1S/C18H32OSi2.C15H26OSi2.2C2H3N.2CO2.4CHO.2CH3.2Fe/c1-9-18(10-2)11-13-14(12-18)17(21(6,7)8)15(19)16(13)20(3,4)5;1-17(2,3)14-11-9-7-8-10-12(11)15(13(14)16)18(4,5)6;2*1-2-3;2*2-1-3;4*1-2;;;;/h9-12H2,1-8H3;7-10H2,1-6H3;2*1H3;;;4*1H;2*1H3;;/q;;;;;;6*-1;2*+3
InChIKeyMEPMEBZRGRFFCH-UHFFFAOYSA-N
XLogP9.70
TPSA218.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.12
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone with MolForge

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Related Compounds

1,3-bis(trimethylsilyl)-5,6-dihydro-4H-pentalen-2-one
CID 10982328
diethyl 5-oxo-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate
CID 71603292
1,3-bis[tert-butyl(dimethyl)silyl]-4,5,6,7-tetrahydroinden-2-one
CID 102444280
acetonitrile;cyclohexanone;hydrate
CID 122507121
4,6-bis(trimethylsilyl)-2,3-dihydropentalene-1,5-dione;carbon monoxide;iron
CID 134899446
(3R)-3-ethyl-3-propylcyclohexan-1-one
CID 121217390
(3S)-3-ethyl-3-propylcyclohexan-1-one
CID 131089811
3-(aminomethyl)-3-ethylcyclobutan-1-one
CID 115011153
3-(cyclopentylidenemethoxymethyl)-3-ethylthietane 1,1-dioxide
CID 176603703
3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one
CID 101003600
5,6,7,8-tetrahydrophthalazine-1,4-dione
CID 78176786
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone?
The IUPAC name of bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone (CID 159279491) is bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone.
What is the SMILES notation for bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone?
The canonical SMILES for bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone is CC#N.CC#N.CCC1(CC)CC2=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C2C1.C[Si](C)(C)C1=C2CCCCC2=C([Si](C)(C)C)C1=O.O=C=O.O=C=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH-]=O.[CH3-].[CH3-].[Fe+3].[Fe+3].
What is the InChIKey of bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone?
The InChIKey is MEPMEBZRGRFFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32OSi2.C15H26OSi2.2C2H3N.2CO2.4CHO.2CH3.2Fe/c1-9-18(10-2)11-13-14(12-18)17(21(6,7)8)15(19)16(13)20(3,4)5;1-17(2,3)14-11-9-7-8-10-12(11)15(13(14)16)18(4,5)6;2*1-2-3;2*2-1-3;4*1-2;;;;/h9-12H2,1-8H3;7-10H2,1-6H3;2*1H3;;;4*1H;2*1H3;;/q;;;;;;6*-1;2*+3.
What are the key properties of bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone?
bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone has a molecular weight of 1027.12 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);1,3-bis(trimethylsilyl)-4,5,6,7-tetrahydroinden-2-one;carbanide;bis(carbon dioxide);5,5-diethyl-1,3-bis(trimethylsilyl)-4,6-dihydropentalen-2-one;bis(iron(3+));methanone is sourced from PubChem (CID 159279491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).