cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide

C93H102CoF10Ir3N13O3-4 — CID 158638848

About cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide

cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide (PubChem CID 158638848) has the molecular formula C93H102CoF10Ir3N13O3-4 and a molecular weight of 2275.49 g/mol. Its IUPAC name is cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide.

Molecular Properties

• Compound Name: cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide
• PubChem CID: 158638848
• Molecular Formula: C93H102CoF10Ir3N13O3-4
• Molecular Weight: 2275.49 g/mol
• Exact Mass: 2276.63
• IUPAC Name: cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide
• SMILES: CC(C)(C)Cc1c(F)c[c-]c(-c2ccccn2)c1F.CC(C)(C)Cc1c(F)c[c-]c(N/C=C\C=[N-])c1F.CC(C)(C)Cc1ccnc(-c2[c-]cc(F)cc2)c1.CC(O)(CN/C=C\C=[N-])C(F)(F)F.Cc1nc(C(=O)O)cn1C.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C(C)CCC)ccn2)c1F.[Co].[H]/N=C1\C=CC=C\C1=[C-]/Nc1cc(C(C)C(C)C)ccn1.[Ir+3].[Ir].[Ir]
• InChI: InChI=1S/C17H15F2N2.C17H20N3.C16H16F2N.C16H17FN.C14H16F2N2.C7H10F3N2O.C6H8N2O2.Co.3Ir/c1-4-5-11(2)12-8-9-21-15(10-12)13-6-7-14(18)17(20-3)16(13)19;1-12(2)13(3)14-8-9-19-17(10-14)20-11-15-6-4-5-7-16(15)18;1-16(2,3)10-12-13(17)8-7-11(15(12)18)14-6-4-5-9-19-14;1-16(2,3)11-12-8-9-18-15(10-12)13-4-6-14(17)7-5-13;1-14(2,3)9-10-11(15)5-6-12(13(10)16)18-8-4-7-17;1-6(13,7(8,9)10)5-12-4-2-3-11;1-4-7-5(6(9)10)3-8(4)2;;;;/h7-11H,4-5H2,1-2H3;4-10,12-13,18H,1-3H3,(H,19,20);4-6,8-9H,10H2,1-3H3;4,6-10H,11H2,1-3H3;4-5,7-8,18H,9H2,1-3H3;2-4,12-13H,5H2,1H3;3H,1-2H3,(H,9,10);;;;/q4*-1;-2;-1;;;;;+3/b;18-16+;;;8-4-;4-2-
• InChIKey: KSPVJPSAAQIPIL-PCNFIPLZSA-N
• XLogP: 23.44
• TPSA: 235.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2275.49
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide?

The IUPAC name of cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide (CID 158638848) is cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide.

What is the SMILES notation for cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide?

The canonical SMILES for cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide is CC(C)(C)Cc1c(F)c[c-]c(-c2ccccn2)c1F.CC(C)(C)Cc1c(F)c[c-]c(N/C=C\C=[N-])c1F.CC(C)(C)Cc1ccnc(-c2[c-]cc(F)cc2)c1.CC(O)(CN/C=C\C=[N-])C(F)(F)F.Cc1nc(C(=O)O)cn1C.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C(C)CCC)ccn2)c1F.[Co].[H]/N=C1\C=CC=C\C1=[C-]/Nc1cc(C(C)C(C)C)ccn1.[Ir+3].[Ir].[Ir].

What is the InChIKey of cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide?

The InChIKey is KSPVJPSAAQIPIL-PCNFIPLZSA-N. The full InChI is InChI=1S/C17H15F2N2.C17H20N3.C16H16F2N.C16H17FN.C14H16F2N2.C7H10F3N2O.C6H8N2O2.Co.3Ir/c1-4-5-11(2)12-8-9-21-15(10-12)13-6-7-14(18)17(20-3)16(13)19;1-12(2)13(3)14-8-9-19-17(10-14)20-11-15-6-4-5-7-16(15)18;1-16(2,3)10-12-13(17)8-7-11(15(12)18)14-6-4-5-9-19-14;1-16(2,3)11-12-8-9-18-15(10-12)13-4-6-14(17)7-5-13;1-14(2,3)9-10-11(15)5-6-12(13(10)16)18-8-4-7-17;1-6(13,7(8,9)10)5-12-4-2-3-11;1-4-7-5(6(9)10)3-8(4)2;;;;/h7-11H,4-5H2,1-2H3;4-10,12-13,18H,1-3H3,(H,19,20);4-6,8-9H,10H2,1-3H3;4,6-10H,11H2,1-3H3;4-5,7-8,18H,9H2,1-3H3;2-4,12-13H,5H2,1H3;3H,1-2H3,(H,9,10);;;;/q4*-1;-2;-1;;;;;+3/b;18-16+;;;8-4-;4-2-;;;;;.

What are the key properties of cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide?

cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide has a molecular weight of 2275.49 g/mol, XLogP of 23.44, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-pentan-2-ylpyridine;1,2-dimethylimidazole-4-carboxylic acid;[(Z)-3-[[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]amino]prop-2-enylidene]azanide;2-[3-(2,2-dimethylpropyl)-2,4-difluorobenzene-6-id-1-yl]pyridine;4-(2,2-dimethylpropyl)-2-(4-fluorobenzene-6-id-1-yl)pyridine;N-[(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]-4-(3-methylbutan-2-yl)pyridin-2-amine;bis(iridium);iridium(3+);[(Z)-3-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]prop-2-enylidene]azanide is sourced from PubChem (CID 158638848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).