[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate

C28H36Cl2F3N2O3PS — CID 139109520

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1P(Cl)Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H36Cl2N2P.CHF3O3S/c1-17(2)21-11-9-12-22(18(3)4)25(21)30-15-16-31(27(30)32(28)29)26-23(19(5)6)13-10-14-24(26)20(7)8;2-1(3,4)8(5,6)7/h9-20H,1-8H3;(H,5,6,7)/q+1;/p-1
InChIKeyONKKDGMWNXIUNM-UHFFFAOYSA-M
MW639.55 g/mol
LogP8.71
Rot. Bonds7

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate (PubChem CID 139109520) has the molecular formula C28H36Cl2F3N2O3PS and a molecular weight of 639.55 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate
PubChem CID139109520
Molecular FormulaC28H36Cl2F3N2O3PS
Molecular Weight639.55 g/mol
Exact Mass638.15
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1P(Cl)Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C27H36Cl2N2P.CHF3O3S/c1-17(2)21-11-9-12-22(18(3)4)25(21)30-15-16-31(27(30)32(28)29)26-23(19(5)6)13-10-14-24(26)20(7)8;2-1(3,4)8(5,6)7/h9-20H,1-8H3;(H,5,6,7)/q+1;/p-1
InChIKeyONKKDGMWNXIUNM-UHFFFAOYSA-M
XLogP8.71
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.55
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(2,6-Diisopropylphenyl)imidazole
CID 15879265
US9725436, Entry 12
CID 121481875
US9725436, Entry 11
CID 121481900
1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride
CID 2734913
1,3-Bis(2,4,6-trimethylphenyl)imidazolium chloride
CID 2734211
1-(difluoromethylsulfonyl)-4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazine
CID 145962564
US9725436, Entry 16
CID 138403335
1-(2,6-diethylphenyl)-1H-imidazole
CID 20471302
2-Chloro-1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-3-ium chloride
CID 71463958
AlkylFluor(TM)
CID 124203184
1,3-Bis(2,4,6-trimethylphenyl)imidazol-1-ium
CID 2734212
3,3'-Methylenebis(1-(2,6-diisopropylphenyl)-3-imidazolium Bromide)
CID 78198750

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate (CID 139109520) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1P(Cl)Cl.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]-dichlorophosphane;trifluoromethanesulfonate?
The InChIKey is ONKKDGMWNXIUNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36Cl2N2P.CHF3O3S/c1-17(2)21-11-9-12-22(18(3)4)25(21)30-15-16-31(27(30)32(28)29)26-23(19(5)6)13-10-14-24(26)20(7)8;2-1(3,4)8(5,6)7/h9-20H,1-8H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-dichlorophosphane;trifluoromethanesulfonate has a molecular weight of 639.55 g/mol, XLogP of 8.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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]-dichlorophosphane;trifluoromethanesulfonate is sourced from PubChem (CID 139109520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).