2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline

C125H103Ir4N11O4-6 — CID 158605987

About 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline

2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline (PubChem CID 158605987) has the molecular formula C125H103Ir4N11O4-6 and a molecular weight of 2593.15 g/mol. Its IUPAC name is 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline.

Molecular Properties

• Compound Name: 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline
• PubChem CID: 158605987
• Molecular Formula: C125H103Ir4N11O4-6
• Molecular Weight: 2593.15 g/mol
• Exact Mass: 2594.68
• IUPAC Name: 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline
• SMILES: CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)cc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)cc1.Cc1ccc(-c2nc(-c3c[c-]c(-c4ccccn4)cc3)nc(-c3ccc(C)cc3)n2)cc1.[2H]C(C)(C)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1
• InChI: InChI=1S/C28H21N4.2C24H17N2O.C15H10N.C15H16N.C14H14N.C5H8O2.4Ir/c1-19-6-10-22(11-7-19)26-30-27(23-12-8-20(2)9-13-23)32-28(31-26)24-16-14-21(15-17-24)25-5-3-4-18-29-25;2*1-15-6-9-17(10-7-15)18-12-13-25-22(14-18)21-5-3-4-19-20-11-8-16(2)26-24(20)27-23(19)21;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;1-4(6)3-5(2)7;;;;/h3-14,16-18H,1-2H3;2*3-4,6-14H,1-2H3;1-6,8-11H;4-7,9-11H,1-3H3;3-8,10-11H,1-2H3;3,6H,1-2H3;;;;/q6*-1;;;;;/i;;;;;11D
• InChIKey: IBNCRJVGCITDRK-NRSZVYSXSA-N
• XLogP: 30.85
• TPSA: 205.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2593.15
LogP ≤ 5	30.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline?

The IUPAC name of 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline (CID 158605987) is 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline.

What is the SMILES notation for 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline?

The canonical SMILES for 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline is CC(=O)C=C(C)O.CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)cc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)cc1.Cc1ccc(-c2nc(-c3c[c-]c(-c4ccccn4)cc3)nc(-c3ccc(C)cc3)n2)cc1.[2H]C(C)(C)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.

What is the InChIKey of 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline?

The InChIKey is IBNCRJVGCITDRK-NRSZVYSXSA-N. The full InChI is InChI=1S/C28H21N4.2C24H17N2O.C15H10N.C15H16N.C14H14N.C5H8O2.4Ir/c1-19-6-10-22(11-7-19)26-30-27(23-12-8-20(2)9-13-23)32-28(31-26)24-16-14-21(15-17-24)25-5-3-4-18-29-25;2*1-15-6-9-17(10-7-15)18-12-13-25-22(14-18)21-5-3-4-19-20-11-8-16(2)26-24(20)27-23(19)21;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;1-4(6)3-5(2)7;;;;/h3-14,16-18H,1-2H3;2*3-4,6-14H,1-2H3;1-6,8-11H;4-7,9-11H,1-3H3;3-8,10-11H,1-2H3;3,6H,1-2H3;;;;/q6*-1;;;;;/i;;;;;11D;;;;;.

What are the key properties of 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline?

2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline has a molecular weight of 2593.15 g/mol, XLogP of 30.85, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(4-tert-butylbenzene-6-id-1-yl)pyridine;2-[4-(2-deuteriopropan-2-yl)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylquinoline is sourced from PubChem (CID 158605987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).