[5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+))

C28H24F2N6O6P2V2 — CID 162095949

IUPAC[5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+))
SMILESC.COC([NH-])=O.COC([NH-])=O.O=[C-]Pc1ncc(C#Cc2ccc3c(c2)C(F)(F)c2cc(-c4cnc(P[C-]=O)[nH]4)ccc2-3)[nH]1.[V+2].[V+2]
InChIInChI=1S/C23H12F2N4O2P2.2C2H5NO2.CH4.2V/c24-23(25)18-7-13(1-4-15-9-26-21(28-15)32-11-30)2-5-16(18)17-6-3-14(8-19(17)23)20-10-27-22(29-20)33-12-31;2*1-5-2(3)4;;;/h2-3,5-10,32-33H,(H,26,28)(H,27,29);2*1H3,(H2,3,4);1H4;;/q-2;;;;2*+2/p-2
InChIKeyIFIHUSSOZQYTIW-UHFFFAOYSA-L
MW742.37 g/mol
LogP5.30
Rot. Bonds5

About [5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+))

[5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+)) (PubChem CID 162095949) has the molecular formula C28H24F2N6O6P2V2 and a molecular weight of 742.37 g/mol. Its IUPAC name is [5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+)).

Molecular Properties

Compound Name[5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+))
PubChem CID162095949
Molecular FormulaC28H24F2N6O6P2V2
Molecular Weight742.37 g/mol
Exact Mass742.01
IUPAC Name[5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+))
SMILESC.COC([NH-])=O.COC([NH-])=O.O=[C-]Pc1ncc(C#Cc2ccc3c(c2)C(F)(F)c2cc(-c4cnc(P[C-]=O)[nH]4)ccc2-3)[nH]1.[V+2].[V+2]
InChIInChI=1S/C23H12F2N4O2P2.2C2H5NO2.CH4.2V/c24-23(25)18-7-13(1-4-15-9-26-21(28-15)32-11-30)2-5-16(18)17-6-3-14(8-19(17)23)20-10-27-22(29-20)33-12-31;2*1-5-2(3)4;;;/h2-3,5-10,32-33H,(H,26,28)(H,27,29);2*1H3,(H2,3,4);1H4;;/q-2;;;;2*+2/p-2
InChIKeyIFIHUSSOZQYTIW-UHFFFAOYSA-L
XLogP5.30
TPSA191.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.37
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 [5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+))?
The IUPAC name of [5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+)) (CID 162095949) is [5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+)).
What is the SMILES notation for [5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+))?
The canonical SMILES for [5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+)) is C.COC([NH-])=O.COC([NH-])=O.O=[C-]Pc1ncc(C#Cc2ccc3c(c2)C(F)(F)c2cc(-c4cnc(P[C-]=O)[nH]4)ccc2-3)[nH]1.[V+2].[V+2].
What is the InChIKey of [5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+))?
The InChIKey is IFIHUSSOZQYTIW-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H12F2N4O2P2.2C2H5NO2.CH4.2V/c24-23(25)18-7-13(1-4-15-9-26-21(28-15)32-11-30)2-5-16(18)17-6-3-14(8-19(17)23)20-10-27-22(29-20)33-12-31;2*1-5-2(3)4;;;/h2-3,5-10,32-33H,(H,26,28)(H,27,29);2*1H3,(H2,3,4);1H4;;/q-2;;;;2*+2/p-2.
What are the key properties of [5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+))?
[5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+)) has a molecular weight of 742.37 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[9,9-difluoro-7-[2-(oxomethylphosphanyl)-1H-imidazol-5-yl]fluoren-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanylmethanone;methane;methoxycarbonylazanide;bis(vanadium(2+)) is sourced from PubChem (CID 162095949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).