carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)

C39H68O6Y2-4 — CID 162167972

IUPACcarbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
SMILESC.C.CC.CC.CC.[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/3C9H10O2.3C2H6.2CH4.4CH3.2Y/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;3*1-2;;;;;;;;/h3*1-5,9H,6-7H2;3*1-2H3;2*1H4;4*1H3;;/q;;;;;;;;4*-1;;
InChIKeyHGADAVRRNSGMSX-UHFFFAOYSA-N
MW810.78 g/mol
LogP10.54
Rot. Bonds9

About carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)

carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium) (PubChem CID 162167972) has the molecular formula C39H68O6Y2-4 and a molecular weight of 810.78 g/mol. Its IUPAC name is carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium).

Molecular Properties

Compound Namecarbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
PubChem CID162167972
Molecular FormulaC39H68O6Y2-4
Molecular Weight810.78 g/mol
Exact Mass810.32
IUPAC Namecarbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
SMILESC.C.CC.CC.CC.[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1
InChIInChI=1S/3C9H10O2.3C2H6.2CH4.4CH3.2Y/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;3*1-2;;;;;;;;/h3*1-5,9H,6-7H2;3*1-2H3;2*1H4;4*1H3;;/q;;;;;;;;4*-1;;
InChIKeyHGADAVRRNSGMSX-UHFFFAOYSA-N
XLogP10.54
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.78
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethene;2-(phenoxymethyl)oxirane
CID 135283522
1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
1,3-ditert-butylbenzene;ethane;methane;bis(2-(phenoxymethyl)oxirane)
CID 160560023
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
1-ethyl-4-(4-ethylphenyl)benzene;methane;bis(2-(phenoxymethyl)oxirane)
CID 161223554
ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)
CID 162107477
ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(tricyclo[5.2.1.02,6]decane)
CID 158300388
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
anisole;bis(1,4-diethylbenzene);ethane;2-(phenoxymethyl)oxirane
CID 157404287

Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)?
The IUPAC name of carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium) (CID 162167972) is carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium).
What is the SMILES notation for carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)?
The canonical SMILES for carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium) is C.C.CC.CC.CC.[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.c1ccc(OCC2CO2)cc1.
What is the InChIKey of carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)?
The InChIKey is HGADAVRRNSGMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H10O2.3C2H6.2CH4.4CH3.2Y/c3*1-2-4-8(5-3-1)10-6-9-7-11-9;3*1-2;;;;;;;;/h3*1-5,9H,6-7H2;3*1-2H3;2*1H4;4*1H3;;/q;;;;;;;;4*-1;;.
What are the key properties of carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)?
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium) has a molecular weight of 810.78 g/mol, XLogP of 10.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium) is sourced from PubChem (CID 162167972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).