[[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C58H44BF15N4 — CID 155570070

IUPAC[[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1c(C(=[N+]=[N-])[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)[n+](-c2c(C(C)C)cccc2C(C)C)c1-c1ccccc1
InChIInChI=1S/C58H44BF15N4/c1-25(2)31-21-15-22-32(26(3)4)54(31)77-53(29-17-11-9-12-18-29)56(78(58(77)30-19-13-10-14-20-30)55-33(27(5)6)23-16-24-34(55)28(7)8)57(76-75)59(35-38(60)44(66)50(72)45(67)39(35)61,36-40(62)46(68)51(73)47(69)41(36)63)37-42(64)48(70)52(74)49(71)43(37)65/h9-28H,1-8H3
InChIKeyINHUXPONDOCYGO-UHFFFAOYSA-N
MW1092.80 g/mol
LogP14.40
Rot. Bonds13

About [[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 155570070) has the molecular formula C58H44BF15N4 and a molecular weight of 1092.80 g/mol. Its IUPAC name is [[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID155570070
Molecular FormulaC58H44BF15N4
Molecular Weight1092.80 g/mol
Exact Mass1092.34
IUPAC Name[[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)c1cccc(C(C)C)c1-n1c(C(=[N+]=[N-])[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)[n+](-c2c(C(C)C)cccc2C(C)C)c1-c1ccccc1
InChIInChI=1S/C58H44BF15N4/c1-25(2)31-21-15-22-32(26(3)4)54(31)77-53(29-17-11-9-12-18-29)56(78(58(77)30-19-13-10-14-20-30)55-33(27(5)6)23-16-24-34(55)28(7)8)57(76-75)59(35-38(60)44(66)50(72)45(67)39(35)61,36-40(62)46(68)51(73)47(69)41(36)63)37-42(64)48(70)52(74)49(71)43(37)65/h9-28H,1-8H3
InChIKeyINHUXPONDOCYGO-UHFFFAOYSA-N
XLogP14.40
TPSA45.21 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.80
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Methylphenyl)-2,4,5-triphenyl-1H-imidazole
CID 45050879
1H-Imidazole, 2,4,5-triphenyl-1-(2,4,5-triphenyl-2H-imidazol-2-yl)-
CID 81608
1-(2,6-Dimethylphenyl)-5-fluoro-2-phenyl-4-(trifluoromethyl)imidazole
CID 12459376
1,2,4,5-Tetraphenyl-1H-imidazole
CID 3098021
2-(2-(Diphenylphosphino)naphthalen-1-yl)-1-((perfluorophenyl)methyl)-4,5-diphenyl-1H-imidazole
CID 72707685
2-(4-Fluorophenyl)-1,4,5-triphenyl-1H-imidazole
CID 90686948
2-(naphthalen-1-yl)-1,4,5-triphenyl-1H-imidazole
CID 102218983
1,2-Bis(4-fluorophenyl)-4,5-diphenylimidazole
CID 102235988
1-Benzyl-2,4,5-tris(3,5-bis(trifluoromethyl)phenyl)-1h-imidazole
CID 138757291
[1,3-Bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139149824
2-(4-Fluorophenyl)-1-(4-methylphenyl)-4,5-diphenylimidazole
CID 139218778
2-(4-Fluorophenyl)-1-(3-methylphenyl)-4,5-diphenylimidazole
CID 139218784

Frequently Asked Questions

What is the IUPAC name of [[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 155570070) is [[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)c1cccc(C(C)C)c1-n1c(C(=[N+]=[N-])[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(-c2ccccc2)[n+](-c2c(C(C)C)cccc2C(C)C)c1-c1ccccc1.
What is the InChIKey of [[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is INHUXPONDOCYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44BF15N4/c1-25(2)31-21-15-22-32(26(3)4)54(31)77-53(29-17-11-9-12-18-29)56(78(58(77)30-19-13-10-14-20-30)55-33(27(5)6)23-16-24-34(55)28(7)8)57(76-75)59(35-38(60)44(66)50(72)45(67)39(35)61,36-40(62)46(68)51(73)47(69)41(36)63)37-42(64)48(70)52(74)49(71)43(37)65/h9-28H,1-8H3.
What are the key properties of [[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1092.80 g/mol, XLogP of 14.40, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-diazomethyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 155570070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).