bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate

C120H156N8O8P12 — CID 139042075

IUPACbis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/P=P/[P-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/P=P/[P-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.COC(=O)C1=PP=P/C1=C(/[O-])OC.COC(=O)C1=PP=P/C1=C(\[O-])OC
InChIInChI=1S/2C54H72N4P3.2C6H7O4P3/c2*1-33(2)41-21-17-22-42(34(3)4)49(41)55-29-30-56(50-43(35(5)6)23-18-24-44(50)36(7)8)53(55)59-61-60-54-57(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-58(54)52-47(39(13)14)27-20-28-48(52)40(15)16;2*1-9-5(7)3-4(6(8)10-2)12-13-11-3/h2*17-40H,1-16H3;2*7H,1-2H3/q2*+1;;/p-2/b;;5-3+;5-3-
InChIKeyFQQFURXVKVTLDD-XQJRMQDSSA-L
MW2210.30 g/mol
LogP33.24
Rot. Bonds34

About bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate

bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate (PubChem CID 139042075) has the molecular formula C120H156N8O8P12 and a molecular weight of 2210.30 g/mol. Its IUPAC name is bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate.

Molecular Properties

Compound Namebis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate
PubChem CID139042075
Molecular FormulaC120H156N8O8P12
Molecular Weight2210.30 g/mol
Exact Mass2208.89
IUPAC Namebis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/P=P/[P-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/P=P/[P-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.COC(=O)C1=PP=P/C1=C(/[O-])OC.COC(=O)C1=PP=P/C1=C(\[O-])OC
InChIInChI=1S/2C54H72N4P3.2C6H7O4P3/c2*1-33(2)41-21-17-22-42(34(3)4)49(41)55-29-30-56(50-43(35(5)6)23-18-24-44(50)36(7)8)53(55)59-61-60-54-57(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-58(54)52-47(39(13)14)27-20-28-48(52)40(15)16;2*1-9-5(7)3-4(6(8)10-2)12-13-11-3/h2*17-40H,1-16H3;2*7H,1-2H3/q2*+1;;/p-2/b;;5-3+;5-3-
InChIKeyFQQFURXVKVTLDD-XQJRMQDSSA-L
XLogP33.24
TPSA152.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002210.30
LogP ≤ 533.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate with MolForge

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Related Compounds

trans-dimethyl (2S,3S)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-boranuidacyclopropane-2,3-dicarboxylate
CID 139124990
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate
CID 56931456
CID 139124493
CID 139124493
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione
CID 159630899
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-nitroboranuide
CID 139114892
1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate
CID 139232834
2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide
CID 46187112
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]phosphanylphosphane
CID 132850209
2-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]acetate
CID 122389572
CID 139142727
CID 139142727
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-tetrafluorosilanuide;toluene
CID 139102233
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-methylsilylidene]silanide
CID 139124673

Frequently Asked Questions

What is the IUPAC name of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate?
The IUPAC name of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate (CID 139042075) is bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate.
What is the SMILES notation for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate?
The canonical SMILES for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/P=P/[P-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/P=P/[P-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.COC(=O)C1=PP=P/C1=C(/[O-])OC.COC(=O)C1=PP=P/C1=C(\[O-])OC.
What is the InChIKey of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate?
The InChIKey is FQQFURXVKVTLDD-XQJRMQDSSA-L. The full InChI is InChI=1S/2C54H72N4P3.2C6H7O4P3/c2*1-33(2)41-21-17-22-42(34(3)4)49(41)55-29-30-56(50-43(35(5)6)23-18-24-44(50)36(7)8)53(55)59-61-60-54-57(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-58(54)52-47(39(13)14)27-20-28-48(52)40(15)16;2*1-9-5(7)3-4(6(8)10-2)12-13-11-3/h2*17-40H,1-16H3;2*7H,1-2H3/q2*+1;;/p-2/b;;5-3+;5-3-.
What are the key properties of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate?
bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate has a molecular weight of 2210.30 g/mol, XLogP of 33.24, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]phosphanylidenephosphanylphosphanide);(Z)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate;(E)-methoxy-(5-methoxycarbonyltriphosphol-4-ylidene)methanolate is sourced from PubChem (CID 139042075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).