1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine

C128H121Ir4N17O3S-4 — CID 162131583

IUPAC1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine
SMILESC.CC(C)(C)c1ccc(-c2ccn[n-]2)nc1.CC(C)N1C=CN(c2[c-]ccc(C3CCCCC3)c2)[CH-]1.CC(C)c1cc[c-]c(N2C=CN(C(C)(C)C)[CH-]2)c1.CCCCCCc1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2-c1ccccn1.[Ir+3].[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccncc12.[c-]1ccccc1-c1nsc2ccncc12.[c-]1ncc2ccccc2c1-c1noc2ccccc12
InChIInChI=1S/C28H26N3.C18H24N2.C16H9N2O.C16H22N2.C13H8NO.C12H14N3.C12H7N2O.C12H7N2S.CH4.4Ir/c1-2-3-4-5-11-21-16-17-26-24(20-21)22-12-10-13-23(25-14-6-8-18-29-25)28(22)31(26)27-15-7-9-19-30-27;1-15(2)19-11-12-20(14-19)18-10-6-9-17(13-18)16-7-4-3-5-8-16;1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;1-13(2)14-7-6-8-15(11-14)17-9-10-18(12-17)16(3,4)5;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-12(2,3)9-4-5-10(13-8-9)11-6-7-14-15-11;2*1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;;;;;/h6-10,12,14-20H,2-5,11H2,1H3;6,9,11-16H,3-5,7-8H2,1-2H3;1-9H;6-7,9-13H,1-5H3;1-6,8-9H;4-8H,1-3H3;2*1-4,6-8H;1H4;;;;/q-1;-2;-1;-2;4*-1;;;;2*+3
InChIKeyALJONWLDTZGYJH-UHFFFAOYSA-N
MW2746.43 g/mol
LogP31.95
Rot. Bonds17

About 1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine

1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine (PubChem CID 162131583) has the molecular formula C128H121Ir4N17O3S-4 and a molecular weight of 2746.43 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine.

Molecular Properties

Compound Name1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine
PubChem CID162131583
Molecular FormulaC128H121Ir4N17O3S-4
Molecular Weight2746.43 g/mol
Exact Mass2747.81
IUPAC Name1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine
SMILESC.CC(C)(C)c1ccc(-c2ccn[n-]2)nc1.CC(C)N1C=CN(c2[c-]ccc(C3CCCCC3)c2)[CH-]1.CC(C)c1cc[c-]c(N2C=CN(C(C)(C)C)[CH-]2)c1.CCCCCCc1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2-c1ccccn1.[Ir+3].[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccncc12.[c-]1ccccc1-c1nsc2ccncc12.[c-]1ncc2ccccc2c1-c1noc2ccccc12
InChIInChI=1S/C28H26N3.C18H24N2.C16H9N2O.C16H22N2.C13H8NO.C12H14N3.C12H7N2O.C12H7N2S.CH4.4Ir/c1-2-3-4-5-11-21-16-17-26-24(20-21)22-12-10-13-23(25-14-6-8-18-29-25)28(22)31(26)27-15-7-9-19-30-27;1-15(2)19-11-12-20(14-19)18-10-6-9-17(13-18)16-7-4-3-5-8-16;1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;1-13(2)14-7-6-8-15(11-14)17-9-10-18(12-17)16(3,4)5;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-12(2,3)9-4-5-10(13-8-9)11-6-7-14-15-11;2*1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;;;;;/h6-10,12,14-20H,2-5,11H2,1H3;6,9,11-16H,3-5,7-8H2,1-2H3;1-9H;6-7,9-13H,1-5H3;1-6,8-9H;4-8H,1-3H3;2*1-4,6-8H;1H4;;;;/q-1;-2;-1;-2;4*-1;;;;2*+3
InChIKeyALJONWLDTZGYJH-UHFFFAOYSA-N
XLogP31.95
TPSA213.20 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002746.43
LogP ≤ 531.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine?
The IUPAC name of 1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine (CID 162131583) is 1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine.
What is the SMILES notation for 1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine?
The canonical SMILES for 1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine is C.CC(C)(C)c1ccc(-c2ccn[n-]2)nc1.CC(C)N1C=CN(c2[c-]ccc(C3CCCCC3)c2)[CH-]1.CC(C)c1cc[c-]c(N2C=CN(C(C)(C)C)[CH-]2)c1.CCCCCCc1ccc2c(c1)c1cc[c-]c(-c3ccccn3)c1n2-c1ccccn1.[Ir+3].[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1noc2ccccc12.[c-]1ccccc1-c1noc2ccncc12.[c-]1ccccc1-c1nsc2ccncc12.[c-]1ncc2ccccc2c1-c1noc2ccccc12.
What is the InChIKey of 1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine?
The InChIKey is ALJONWLDTZGYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N3.C18H24N2.C16H9N2O.C16H22N2.C13H8NO.C12H14N3.C12H7N2O.C12H7N2S.CH4.4Ir/c1-2-3-4-5-11-21-16-17-26-24(20-21)22-12-10-13-23(25-14-6-8-18-29-25)28(22)31(26)27-15-7-9-19-30-27;1-15(2)19-11-12-20(14-19)18-10-6-9-17(13-18)16-7-4-3-5-8-16;1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;1-13(2)14-7-6-8-15(11-14)17-9-10-18(12-17)16(3,4)5;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;1-12(2,3)9-4-5-10(13-8-9)11-6-7-14-15-11;2*1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;;;;;/h6-10,12,14-20H,2-5,11H2,1H3;6,9,11-16H,3-5,7-8H2,1-2H3;1-9H;6-7,9-13H,1-5H3;1-6,8-9H;4-8H,1-3H3;2*1-4,6-8H;1H4;;;;/q-1;-2;-1;-2;4*-1;;;;2*+3.
What are the key properties of 1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine?
1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine has a molecular weight of 2746.43 g/mol, XLogP of 31.95, 17 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-ide;5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;1-(3-cyclohexylbenzene-6-id-1-yl)-3-propan-2-yl-2H-imidazol-2-ide;6-hexyl-1,9-dipyridin-2-yl-2H-carbazol-2-ide;bis(iridium);bis(iridium(3+));3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;methane;3-phenyl-1,2-benzoxazole;3-phenyl-[1,2]oxazolo[4,5-c]pyridine;3-phenyl-[1,2]thiazolo[4,5-c]pyridine is sourced from PubChem (CID 162131583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).