4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane

C70H63Ir3N8O3S-3 — CID 159227899

IUPAC4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane
SMILESC.C.C.CC(=O)C=C(C)O.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3c(C)c([2H])c([2H])c([2H])c3C)c([2H])nc21.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3nc([2H])c([2H])s3)c([2H])nc21.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3ncco3)c([2H])nc21.[Ir].[Ir].[Ir]
InChIInChI=1S/C24H19N2.C19H12N3O.C19H12N3S.C5H8O2.3CH4.3Ir/c1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;2*1-12-6-7-16-15(10-12)13-4-2-3-5-14(13)18-21-11-17(22(16)18)19-20-8-9-23-19;1-4(6)3-5(2)7;;;;;;/h4-9,11-14H,1-3H3;2*2-4,6-11H,1H3;3,6H,1-2H3;3*1H4;;;/q3*-1;;;;;;;/i4D,5D,6D,7D,8D,9D,11D,12D,13D,14D;2D,3D,4D,6D,7D,10D,11D;2D,3D,4D,6D,7D,8D,9D,10D,11D;;;;;;;
InChIKeyYLXFWWROVFRKHU-ASMNYFQLSA-N
MW1699.20 g/mol
LogP18.25
Rot. Bonds4

About 4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane

4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane (PubChem CID 159227899) has the molecular formula C70H63Ir3N8O3S-3 and a molecular weight of 1699.20 g/mol. Its IUPAC name is 4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane.

Molecular Properties

Compound Name4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane
PubChem CID159227899
Molecular FormulaC70H63Ir3N8O3S-3
Molecular Weight1699.20 g/mol
Exact Mass1700.53
IUPAC Name4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane
SMILESC.C.C.CC(=O)C=C(C)O.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3c(C)c([2H])c([2H])c([2H])c3C)c([2H])nc21.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3nc([2H])c([2H])s3)c([2H])nc21.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3ncco3)c([2H])nc21.[Ir].[Ir].[Ir]
InChIInChI=1S/C24H19N2.C19H12N3O.C19H12N3S.C5H8O2.3CH4.3Ir/c1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;2*1-12-6-7-16-15(10-12)13-4-2-3-5-14(13)18-21-11-17(22(16)18)19-20-8-9-23-19;1-4(6)3-5(2)7;;;;;;/h4-9,11-14H,1-3H3;2*2-4,6-11H,1H3;3,6H,1-2H3;3*1H4;;;/q3*-1;;;;;;;/i4D,5D,6D,7D,8D,9D,11D,12D,13D,14D;2D,3D,4D,6D,7D,10D,11D;2D,3D,4D,6D,7D,8D,9D,10D,11D;;;;;;;
InChIKeyYLXFWWROVFRKHU-ASMNYFQLSA-N
XLogP18.25
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001699.20
LogP ≤ 518.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane with MolForge

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Related Compounds

2,4-Bis(2,6-dimethylphenyl)-1,6-dimethyl-1,3,5-triazin-1-ium;2,3-dimethyl-1,3-oxazol-3-ium;1,2-dimethyl-3-phenylbenzimidazol-1-ium;1,2-dimethyl-3-phenylimidazol-1-ium;3,4-dimethyl-1-phenylimidazol-1-ium;2,3-dimethyl-1,3-thiazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-2,3-dimethylbenzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-2,3-dimethylimidazol-3-ium
CID 157402023
2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;7-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide
CID 157703064
2-(3-methyl-2H-imidazol-2-id-1-yl)-11-(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)-1H-benzo[b][1]benzazepin-1-ide;2-(1-methylimidazol-2-yl)-11-(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)-1H-benzo[b][1]benzazepin-1-ide;platinum;tris(platinum(2+));2-[11-(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)-1H-benzo[b][1]benzazepin-1-id-2-yl]-1,3-oxazole;2-[11-(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)-1H-benzo[b][1]benzazepin-1-id-2-yl]-1,3-thiazole
CID 157706845
CID 158206968
CID 158206968
1-(2,6-dimethylphenyl)-5-[4-(2,6-dimethylphenyl)imidazol-1-id-2-yl]-1,2,4-triazole;4-(2,6-dimethylphenyl)-2-[1-(2,6-dimethylphenyl)imidazol-2-yl]imidazol-1-ide;1-(2,6-dimethylphenyl)-2-[4-(2,6-dimethylphenyl)-2H-pyrrol-2-id-1-yl]imidazole;3-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;2-[4-(2,6-dimethylphenyl)imidazol-1-id-2-yl]-1,3-thiazole;2-[3-(2,6-dimethylphenyl)-5H-pyrazol-5-id-1-yl]-1,3-thiazole;1-(2,6-dimethylphenyl)-2-(3H-thiophen-3-id-4-yl)imidazole;1-(2,6-dimethylphenyl)-2-(2H-thiophen-2-id-3-yl)-2H-imidazol-1-ium;heptakis(iridium);2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;rhodium;2-[1-(2,4,6-trimethylphenyl)-4H-imidazol-4-id-5-yl]-1,3-oxazole
CID 158238141
5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide
CID 158638888
CID 158984135
CID 158984135
2-[2-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-4-[5-[3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-4-(1,3-oxazol-2-yl)benzene-2-id-1-yl]pyrazin-2-yl]benzene-3-id-1-yl]-1,3-oxazole;2-[2-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-4-[5-[3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-4-(1,3-thiazol-2-yl)benzene-2-id-1-yl]pyrazin-2-yl]benzene-3-id-1-yl]-1,3-thiazole;9-(4-methyl-2-pyridinyl)-2-[5-[5-[3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-4-(1-methylpyrrol-2-yl)benzene-2-id-1-yl]pyrazin-2-yl]-2-(1-methylpyrrol-2-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;tris(palladium(2+));tris(platinum(2+))
CID 159156083
1-(4-tert-butyl-2-pyridinyl)-2,3-dimethyl-N-[3-(1,3-oxazol-2-yl)benzene-2-id-1-yl]-N-phenyl-7H-indol-7-id-6-amine;1-(4-tert-butyl-2-pyridinyl)-N-[3-(4,5-dimethyl-1-phenylimidazol-2-yl)benzene-2-id-1-yl]-N,2,3-triphenyl-7H-indol-7-id-6-amine;1-(4-tert-butyl-2-pyridinyl)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)benzene-2-id-1-yl]-2,3-dimethyl-N-phenyl-7H-indol-7-id-6-amine;tris(platinum(2+))
CID 159205239
CID 159325102
CID 159325102
CID 159394331
CID 159394331
2-[1-(1-Methylcyclohexyl)propyl]-5-(1,3-oxazol-2-yl)pyrimidine-4-thiolate;4-[(1-methylcyclopentyl)methyl]-2-(1-methylimidazol-2-yl)benzenethiolate;[2-[2-[(1-methylcyclopentyl)methyl]-1,3-thiazol-4-yl]phenyl]-phenylazanide;2-methyl-4-[3-(1-methylcyclohexyl)indol-1-id-7-yl]-1,3-thiazole;tris(palladium);platinum
CID 159519970

Frequently Asked Questions

What is the IUPAC name of 4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane?
The IUPAC name of 4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane (CID 159227899) is 4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane.
What is the SMILES notation for 4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane?
The canonical SMILES for 4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane is C.C.C.CC(=O)C=C(C)O.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3c(C)c([2H])c([2H])c([2H])c3C)c([2H])nc21.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3nc([2H])c([2H])s3)c([2H])nc21.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3ncco3)c([2H])nc21.[Ir].[Ir].[Ir].
What is the InChIKey of 4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane?
The InChIKey is YLXFWWROVFRKHU-ASMNYFQLSA-N. The full InChI is InChI=1S/C24H19N2.C19H12N3O.C19H12N3S.C5H8O2.3CH4.3Ir/c1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;2*1-12-6-7-16-15(10-12)13-4-2-3-5-14(13)18-21-11-17(22(16)18)19-20-8-9-23-19;1-4(6)3-5(2)7;;;;;;/h4-9,11-14H,1-3H3;2*2-4,6-11H,1H3;3,6H,1-2H3;3*1H4;;;/q3*-1;;;;;;;/i4D,5D,6D,7D,8D,9D,11D,12D,13D,14D;2D,3D,4D,6D,7D,10D,11D;2D,3D,4D,6D,7D,8D,9D,10D,11D;;;;;;;.
What are the key properties of 4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane?
4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane has a molecular weight of 1699.20 g/mol, XLogP of 18.25, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dideuterio-2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-thiazole;2-(2,5,6,8,9,10,11-heptadeuterio-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-3-yl)-1,3-oxazole;2,5,6,8,9,10,11-heptadeuterio-7-methyl-3-(3,4,5-trideuterio-2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;4-hydroxypent-3-en-2-one;tris(iridium);methane is sourced from PubChem (CID 159227899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).