bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid)

C117H102F6Ir3N14O6-6 — CID 158943811

IUPACbis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid)
SMILESCC(=O)C=C(C)O.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1ccc[c-]c1-n1cccn1.Fc1ccc[c-]c1-n1cccn1.O=C(O)c1ccnc(-c2[c-]c3ccccc3c3ccccc23)c1.O=C(O)c1ccnc(-c2[c-]c3ccccc3c3ccccc23)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C20H12NO2.2C18H24N2.2C9H5F2N2.2C9H6FN2.C5H8O2.3Ir/c2*22-20(23)14-9-10-21-19(12-14)18-11-13-5-1-2-6-15(13)16-7-3-4-8-17(16)18;2*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;2*10-8-4-1-2-5-9(8)12-7-3-6-11-12;1-4(6)3-5(2)7;;;/h2*1-10,12H,(H,22,23);2*7-12H,1-6H3;2*1-2,4-6H;2*1-4,6-7H;3,6H,1-2H3;;;/q2*-1;;;4*-1;;;;
InChIKeyWMKILGAJWUXZCU-UHFFFAOYSA-N
MW2490.83 g/mol
LogP27.14
Rot. Bonds11

About bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid)

bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid) (PubChem CID 158943811) has the molecular formula C117H102F6Ir3N14O6-6 and a molecular weight of 2490.83 g/mol. Its IUPAC name is bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid).

Molecular Properties

Compound Namebis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid)
PubChem CID158943811
Molecular FormulaC117H102F6Ir3N14O6-6
Molecular Weight2490.83 g/mol
Exact Mass2491.69
IUPAC Namebis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid)
SMILESCC(=O)C=C(C)O.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1ccc[c-]c1-n1cccn1.Fc1ccc[c-]c1-n1cccn1.O=C(O)c1ccnc(-c2[c-]c3ccccc3c3ccccc23)c1.O=C(O)c1ccnc(-c2[c-]c3ccccc3c3ccccc23)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C20H12NO2.2C18H24N2.2C9H5F2N2.2C9H6FN2.C5H8O2.3Ir/c2*22-20(23)14-9-10-21-19(12-14)18-11-13-5-1-2-6-15(13)16-7-3-4-8-17(16)18;2*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;2*10-8-4-1-2-5-9(8)12-7-3-6-11-12;1-4(6)3-5(2)7;;;/h2*1-10,12H,(H,22,23);2*7-12H,1-6H3;2*1-2,4-6H;2*1-4,6-7H;3,6H,1-2H3;;;/q2*-1;;;4*-1;;;;
InChIKeyWMKILGAJWUXZCU-UHFFFAOYSA-N
XLogP27.14
TPSA260.52 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002490.83
LogP ≤ 527.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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 bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid) 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

bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59546725
1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
CID 159841501
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-fluorophenyl)benzo[c][2,7]naphthyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751456
2-(2,4-difluorobenzene-6-id-1-yl)-4-propan-2-yloxypyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 58401271
1-(2,4-difluorobenzene-6-id-1-yl)-6-fluoroisoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58401107
2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;1-(2,4-difluorobenzene-6-id-1-yl)-3H-pyrazol-2-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyrazol-2-ium-1-ide;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2-fluorobenzene-6-id-1-yl)pyridine;tris(iridium);pyridine-2-carboxylic acid;2,2,6,6-tetramethylheptane-3,5-dione
CID 159724790
1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid
CID 158707877
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;[6-(diethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium);methane;bis(methyl 2-phenylpyridine-4-carboxylate);dicyanide;diisothiocyanate
CID 159026362
2-(2-fluorobenzene-6-id-1-yl)-4,6-diphenylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155620531
5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium
CID 158994830
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489
7-fluoro-4-(4-isocyano-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293361

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid)?
The IUPAC name of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid) (CID 158943811) is bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid).
What is the SMILES notation for bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid)?
The canonical SMILES for bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid) is CC(=O)C=C(C)O.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1ccc[c-]c1-n1cccn1.Fc1ccc[c-]c1-n1cccn1.O=C(O)c1ccnc(-c2[c-]c3ccccc3c3ccccc23)c1.O=C(O)c1ccnc(-c2[c-]c3ccccc3c3ccccc23)c1.[Ir].[Ir].[Ir].
What is the InChIKey of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid)?
The InChIKey is WMKILGAJWUXZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H12NO2.2C18H24N2.2C9H5F2N2.2C9H6FN2.C5H8O2.3Ir/c2*22-20(23)14-9-10-21-19(12-14)18-11-13-5-1-2-6-15(13)16-7-3-4-8-17(16)18;2*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;2*10-8-4-1-2-5-9(8)12-7-3-6-11-12;1-4(6)3-5(2)7;;;/h2*1-10,12H,(H,22,23);2*7-12H,1-6H3;2*1-2,4-6H;2*1-4,6-7H;3,6H,1-2H3;;;/q2*-1;;;4*-1;;;;.
What are the key properties of bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid)?
bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid) has a molecular weight of 2490.83 g/mol, XLogP of 27.14, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);bis(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);bis(1-(2-fluorobenzene-6-id-1-yl)pyrazole);4-hydroxypent-3-en-2-one;tris(iridium);bis(2-(10H-phenanthren-10-id-9-yl)pyridine-4-carboxylic acid) is sourced from PubChem (CID 158943811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).