tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide

C149H169Ir3N9O6-6 — CID 158366488

About tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide

tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide (PubChem CID 158366488) has the molecular formula C149H169Ir3N9O6-6 and a molecular weight of 2758.70 g/mol. Its IUPAC name is tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide.

Molecular Properties

• Compound Name: tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide
• PubChem CID: 158366488
• Molecular Formula: C149H169Ir3N9O6-6
• Molecular Weight: 2758.70 g/mol
• Exact Mass: 2759.21
• IUPAC Name: tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide
• SMILES: CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncc(CCCCc3ccc(-c4[c-]cc(C)cc4)nc3)c3cc(C(C)C)ccc23)c2ccc(C)nc2c1.Cc1[c-]c(-c2ncc(CCCCc3ccc(-c4[c-]cc(C)cc4)nc3)c3ccccc23)c2ccc(C)nc2c1.Cc1c[c-]c(-c2ccc(CCCCc3cnc(-c4[c-]ccc5nc(C)ccc45)c4ccccc34)cn2)cc1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C39H37N3.C36H31N3.C35H29N3.3C13H24O2.3Ir/c1-25(2)31-16-18-34-35(22-31)32(24-41-39(34)36-20-27(4)21-38-33(36)17-12-28(5)42-38)9-7-6-8-29-13-19-37(40-23-29)30-14-10-26(3)11-15-30;1-24-12-16-28(17-13-24)34-19-15-27(22-37-34)8-4-5-9-29-23-38-36(32-11-7-6-10-30(29)32)33-20-25(2)21-35-31(33)18-14-26(3)39-35;1-24-14-18-27(19-15-24)33-21-17-26(22-36-33)8-3-4-9-28-23-37-35(31-11-6-5-10-29(28)31)32-12-7-13-34-30(32)20-16-25(2)38-34;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h10-14,16-19,21-25H,6-9H2,1-5H3;6-7,10-16,18-19,21-23H,4-5,8-9H2,1-3H3;5-7,10-11,13-18,20-23H,3-4,8-9H2,1-2H3;3*9-11,14H,5-8H2,1-4H3;;;/q3*-2
• InChIKey: JTHXKIGIMDWRDN-UHFFFAOYSA-N
• XLogP: 38.23
• TPSA: 227.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2758.70
LogP ≤ 5	38.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide?

The IUPAC name of tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide (CID 158366488) is tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide.

What is the SMILES notation for tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide?

The canonical SMILES for tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide is CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2ncc(CCCCc3ccc(-c4[c-]cc(C)cc4)nc3)c3cc(C(C)C)ccc23)c2ccc(C)nc2c1.Cc1[c-]c(-c2ncc(CCCCc3ccc(-c4[c-]cc(C)cc4)nc3)c3ccccc23)c2ccc(C)nc2c1.Cc1c[c-]c(-c2ccc(CCCCc3cnc(-c4[c-]ccc5nc(C)ccc45)c4ccccc34)cn2)cc1.[Ir].[Ir].[Ir].

What is the InChIKey of tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide?

The InChIKey is JTHXKIGIMDWRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3.C36H31N3.C35H29N3.3C13H24O2.3Ir/c1-25(2)31-16-18-34-35(22-31)32(24-41-39(34)36-20-27(4)21-38-33(36)17-12-28(5)42-38)9-7-6-8-29-13-19-37(40-23-29)30-14-10-26(3)11-15-30;1-24-12-16-28(17-13-24)34-19-15-27(22-37-34)8-4-5-9-29-23-38-36(32-11-7-6-10-30(29)32)33-20-25(2)21-35-31(33)18-14-26(3)39-35;1-24-14-18-27(19-15-24)33-21-17-26(22-36-33)8-3-4-9-28-23-37-35(31-11-6-5-10-29(28)31)32-12-7-13-34-30(32)20-16-25(2)38-34;3*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;/h10-14,16-19,21-25H,6-9H2,1-5H3;6-7,10-16,18-19,21-23H,4-5,8-9H2,1-3H3;5-7,10-11,13-18,20-23H,3-4,8-9H2,1-2H3;3*9-11,14H,5-8H2,1-4H3;;;/q3*-2;;;;;;.

What are the key properties of tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide?

tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide has a molecular weight of 2758.70 g/mol, XLogP of 38.23, 43 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3,7-diethyl-6-hydroxynon-5-en-4-one);2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide;2,7-dimethyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]-6-propan-2-ylisoquinolin-1-yl]-6H-quinolin-6-ide;tris(iridium);2-methyl-5-[4-[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]butyl]isoquinolin-1-yl]-6H-quinolin-6-ide is sourced from PubChem (CID 158366488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).