[5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium

C31H24N6O6P2SV2Y-2 — CID 59611378

IUPAC[5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium
SMILESCOC([NH-])=O.COC([NH-])=O.[CH2-]c1c(-c2[c-]nc(P[C-]=O)[nH]2)ccc2cc(-c3ccc4cc(-c5cnc(P[C-]=O)[nH]5)sc4c3)ccc12.[V+2].[V+2].[Y]
InChIInChI=1S/C27H16N4O2P2S.2C2H5NO2.2V.Y/c1-15-20-6-4-16(8-18(20)5-7-21(15)22-11-28-26(30-22)34-13-32)17-2-3-19-10-25(36-24(19)9-17)23-12-29-27(31-23)35-14-33;2*1-5-2(3)4;;;/h2-10,12,34-35H,1H2,(H,28,30)(H,29,31);2*1H3,(H2,3,4);;;/q-4;;;2*+2;/p-2
InChIKeyCNJUCYYURUBFHV-UHFFFAOYSA-L
MW861.38 g/mol
LogP6.83
Rot. Bonds7

About [5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium

[5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium (PubChem CID 59611378) has the molecular formula C31H24N6O6P2SV2Y-2 and a molecular weight of 861.38 g/mol. Its IUPAC name is [5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium.

Molecular Properties

Compound Name[5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium
PubChem CID59611378
Molecular FormulaC31H24N6O6P2SV2Y-2
Molecular Weight861.38 g/mol
Exact Mass860.89
IUPAC Name[5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium
SMILESCOC([NH-])=O.COC([NH-])=O.[CH2-]c1c(-c2[c-]nc(P[C-]=O)[nH]2)ccc2cc(-c3ccc4cc(-c5cnc(P[C-]=O)[nH]5)sc4c3)ccc12.[V+2].[V+2].[Y]
InChIInChI=1S/C27H16N4O2P2S.2C2H5NO2.2V.Y/c1-15-20-6-4-16(8-18(20)5-7-21(15)22-11-28-26(30-22)34-13-32)17-2-3-19-10-25(36-24(19)9-17)23-12-29-27(31-23)35-14-33;2*1-5-2(3)4;;;/h2-10,12,34-35H,1H2,(H,28,30)(H,29,31);2*1H3,(H2,3,4);;;/q-4;;;2*+2;/p-2
InChIKeyCNJUCYYURUBFHV-UHFFFAOYSA-L
XLogP6.83
TPSA191.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.38
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium?
The IUPAC name of [5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium (CID 59611378) is [5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium.
What is the SMILES notation for [5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium?
The canonical SMILES for [5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium is COC([NH-])=O.COC([NH-])=O.[CH2-]c1c(-c2[c-]nc(P[C-]=O)[nH]2)ccc2cc(-c3ccc4cc(-c5cnc(P[C-]=O)[nH]5)sc4c3)ccc12.[V+2].[V+2].[Y].
What is the InChIKey of [5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium?
The InChIKey is CNJUCYYURUBFHV-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H16N4O2P2S.2C2H5NO2.2V.Y/c1-15-20-6-4-16(8-18(20)5-7-21(15)22-11-28-26(30-22)34-13-32)17-2-3-19-10-25(36-24(19)9-17)23-12-29-27(31-23)35-14-33;2*1-5-2(3)4;;;/h2-10,12,34-35H,1H2,(H,28,30)(H,29,31);2*1H3,(H2,3,4);;;/q-4;;;2*+2;/p-2.
What are the key properties of [5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium?
[5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium has a molecular weight of 861.38 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[5-methanidyl-6-[2-(oxomethylphosphanyl)-1,4-dihydroimidazol-4-id-5-yl]naphthalen-2-yl]-1-benzothiophen-2-yl]-1H-imidazol-2-yl]phosphanylmethanone;methoxycarbonylazanide;bis(vanadium(2+));yttrium is sourced from PubChem (CID 59611378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).