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

C119H107F8Ir3N16O7S2-9 — CID 159026362

About 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

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 (PubChem CID 159026362) has the molecular formula C119H107F8Ir3N16O7S2-9 and a molecular weight of 2666.04 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159026362
• Molecular Formula: C119H107F8Ir3N16O7S2-9
• Molecular Weight: 2666.04 g/mol
• Exact Mass: 2666.68
• IUPAC Name: 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
• SMILES: C.C.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CCN(CC)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.[C-]#N.[C-]#N.[Ir].[Ir].[Ir].[N-]=C=S.[N-]=C=S
• InChI: InChI=1S/C29H33N2O3.C18H24N2.2C13H10NO2.2C11H6F2N.2C9H5F2N2.2CNS.2CN.2CH4.3Ir/c1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;2*2-1-3;2*1-2;;;;;/h10-19H,6-9H2,1-5H3;7-12H,1-6H3;2*2-5,7-9H,1H3;2*1-4,6-7H;2*1-2,4-6H;;;;;2*1H4;;;/q+1;;10*-1
• InChIKey: XURAVZSDVQQBLS-UHFFFAOYSA-N
• XLogP: 27.39
• TPSA: 303.45 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2666.04
LogP ≤ 5	27.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CCN(CC)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](CC)CC)cc-3oc2c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.COC(=O)c1ccnc(-c2[c-]cccc2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.[C-]#N.[C-]#N.[Ir].[Ir].[Ir].[N-]=C=S.[N-]=C=S.

What is the InChIKey of 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?

The InChIKey is XURAVZSDVQQBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N2O3.C18H24N2.2C13H10NO2.2C11H6F2N.2C9H5F2N2.2CNS.2CN.2CH4.3Ir/c1-6-30(7-2)20-14-16-24-26(18-20)34-27-19-21(31(8-3)9-4)15-17-25(27)28(24)22-12-10-11-13-23(22)29(32)33-5;1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-16-13(15)11-7-8-14-12(9-11)10-5-3-2-4-6-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;2*2-1-3;2*1-2;;;;;/h10-19H,6-9H2,1-5H3;7-12H,1-6H3;2*2-5,7-9H,1H3;2*1-4,6-7H;2*1-2,4-6H;;;;;2*1H4;;;/q+1;;10*-1;;;;;.

What are the key properties of 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?

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 has a molecular weight of 2666.04 g/mol, XLogP of 27.39, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159026362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).