[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]phosphanylidenephosphane;bis(trifluoromethanesulfonate)

C56H72F6N4O6P2S2 — CID 139040353

IUPAC[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]phosphanylidenephosphane;bis(trifluoromethanesulfonate)
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/P=P/c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C54H72N4P2.2CHF3O3S/c1-33(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)59-60-54-57(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*2-1(3,4)8(5,6)7/h17-40H,1-16H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyNCZHHKRUSZSYAS-UHFFFAOYSA-L
MW1137.28 g/mol
LogP14.67
Rot. Bonds14

About [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]phosphanylidenephosphane;bis(trifluoromethanesulfonate)

[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]phosphanylidenephosphane;bis(trifluoromethanesulfonate) (PubChem CID 139040353) has the molecular formula C56H72F6N4O6P2S2 and a molecular weight of 1137.28 g/mol. Its IUPAC name is [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]phosphanylidenephosphane;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name[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]phosphanylidenephosphane;bis(trifluoromethanesulfonate)
PubChem CID139040353
Molecular FormulaC56H72F6N4O6P2S2
Molecular Weight1137.28 g/mol
Exact Mass1136.43
IUPAC Name[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]phosphanylidenephosphane;bis(trifluoromethanesulfonate)
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/P=P/c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C54H72N4P2.2CHF3O3S/c1-33(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)59-60-54-57(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*2-1(3,4)8(5,6)7/h17-40H,1-16H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyNCZHHKRUSZSYAS-UHFFFAOYSA-L
XLogP14.67
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.28
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [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]phosphanylidenephosphane;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

2-Bromo-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;dichloromethane;trifluoromethanesulfonate
CID 139099502
[1,3-Bis[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-1-ium-4-yl]-diethyl-(trifluoromethylsulfonyloxy)boranuide
CID 139100639
Bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]boronic acid);bis(trifluoromethanesulfonate)
CID 139100640
[1,3-Bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate
CID 139109520
[1,3-Bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichloro-(trifluoromethylsulfonyloxy)boranuide
CID 139109589
Acetonitrile;[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-trimethylazanium;bis(trifluoromethanesulfonate)
CID 139113541
bis((E)-[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-oxidodiazene);copper(1+);trifluoromethanesulfonate
CID 139122212
[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]silylidenesilanide;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139124670
[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;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139124672
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate
CID 139125673
(Z)-N'-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]selanyl-N-tert-butylethane-1,2-diimine;trifluoromethanesulfonate
CID 139126434
Uranyl(VI) Ar2nacnac bis-methylimidazole Triflate
CID 139127407

Frequently Asked Questions

What is the IUPAC name of [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]phosphanylidenephosphane;bis(trifluoromethanesulfonate)?
The IUPAC name of [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]phosphanylidenephosphane;bis(trifluoromethanesulfonate) (CID 139040353) is [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]phosphanylidenephosphane;bis(trifluoromethanesulfonate).
What is the SMILES notation for [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]phosphanylidenephosphane;bis(trifluoromethanesulfonate)?
The canonical SMILES for [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]phosphanylidenephosphane;bis(trifluoromethanesulfonate) is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/P=P/c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [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]phosphanylidenephosphane;bis(trifluoromethanesulfonate)?
The InChIKey is NCZHHKRUSZSYAS-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H72N4P2.2CHF3O3S/c1-33(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)59-60-54-57(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*2-1(3,4)8(5,6)7/h17-40H,1-16H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of [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]phosphanylidenephosphane;bis(trifluoromethanesulfonate)?
[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]phosphanylidenephosphane;bis(trifluoromethanesulfonate) has a molecular weight of 1137.28 g/mol, XLogP of 14.67, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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]phosphanylidenephosphane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139040353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).