(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

C34H47F3N4O3SSe — CID 139126434

IUPAC(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
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[Se]/N=C\C=N\C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H47N4Se.CHF3O3S/c1-22(2)26-14-12-15-27(23(3)4)30(26)36-20-21-37(32(36)38-35-19-18-34-33(9,10)11)31-28(24(5)6)16-13-17-29(31)25(7)8;2-1(3,4)8(5,6)7/h12-25H,1-11H3;(H,5,6,7)/q+1;/p-1/b34-18+,35-19-;
InChIKeySDIDVNUVRDZKNC-SDZAUYNZSA-M
MW727.80 g/mol
LogP7.48
Rot. Bonds9

About (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

(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 (PubChem CID 139126434) has the molecular formula C34H47F3N4O3SSe and a molecular weight of 727.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139126434
Molecular FormulaC34H47F3N4O3SSe
Molecular Weight727.80 g/mol
Exact Mass728.25
IUPAC Name(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
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[Se]/N=C\C=N\C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H47N4Se.CHF3O3S/c1-22(2)26-14-12-15-27(23(3)4)30(26)36-20-21-37(32(36)38-35-19-18-34-33(9,10)11)31-28(24(5)6)16-13-17-29(31)25(7)8;2-1(3,4)8(5,6)7/h12-25H,1-11H3;(H,5,6,7)/q+1;/p-1/b34-18+,35-19-;
InChIKeySDIDVNUVRDZKNC-SDZAUYNZSA-M
XLogP7.48
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.80
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (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 with MolForge

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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
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
1,3-Bis(2,6-di(pentan-3-yl)phenyl)-1H-imidazol-3-ium chloride
CID 92132781

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1[Se]/N=C\C=N\C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is SDIDVNUVRDZKNC-SDZAUYNZSA-M. The full InChI is InChI=1S/C33H47N4Se.CHF3O3S/c1-22(2)26-14-12-15-27(23(3)4)30(26)36-20-21-37(32(36)38-35-19-18-34-33(9,10)11)31-28(24(5)6)16-13-17-29(31)25(7)8;2-1(3,4)8(5,6)7/h12-25H,1-11H3;(H,5,6,7)/q+1;/p-1/b34-18+,35-19-;.
What are the key properties of (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?
(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 has a molecular weight of 727.80 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139126434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).