1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium)

C156H110Br4I2Ir3N6O6-6 — CID 159151421

About 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium)

1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium) (PubChem CID 159151421) has the molecular formula C156H110Br4I2Ir3N6O6-6 and a molecular weight of 3314.71 g/mol. Its IUPAC name is 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium).

Molecular Properties

• Compound Name: 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium)
• PubChem CID: 159151421
• Molecular Formula: C156H110Br4I2Ir3N6O6-6
• Molecular Weight: 3314.71 g/mol
• Exact Mass: 3311.22
• IUPAC Name: 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium)
• SMILES: CC(O)=CC(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)cc(-c2ccccc2-c2c[c-]c(C3CC=CC=N3)cc2Br)c1.CC(O)=CC(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2I)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2I)c1.CC(O)=CC(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3[c-]ccc(Br)c3)nc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C52H38Br2N2O2.C52H36Br2N2O2.C52H36I2N2O2.3Ir/c1-34(57)28-41(58)23-20-35-12-2-3-13-42(35)38-29-39(43-14-4-6-16-45(43)47-24-21-36(32-49(47)53)51-18-8-10-26-55-51)31-40(30-38)44-15-5-7-17-46(44)48-25-22-37(33-50(48)54)52-19-9-11-27-56-52;1-34(57)27-43(58)23-20-35-11-2-3-14-44(35)39-28-40(46-16-5-4-15-45(46)38-22-25-52(56-33-38)36-12-10-13-42(53)31-36)30-41(29-39)47-17-6-7-18-48(47)49-24-21-37(32-50(49)54)51-19-8-9-26-55-51;1-34(57)28-41(58)23-20-35-12-2-3-13-42(35)38-29-39(43-14-4-6-16-45(43)47-24-21-36(32-49(47)53)51-18-8-10-26-55-51)31-40(30-38)44-15-5-7-17-46(44)48-25-22-37(33-50(48)54)52-19-9-11-27-56-52;;;/h2-18,24-33,52,57H,19-20,23H2,1H3;2-11,13-19,22,24-33,57H,20,23H2,1H3;2-19,24-33,57H,20,23H2,1H3;;;/q3*-2
• InChIKey: IGOXYXUCKQEMMB-UHFFFAOYSA-N
• XLogP: 42.39
• TPSA: 188.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3314.71
LogP ≤ 5	42.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium)?

The IUPAC name of 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium) (CID 159151421) is 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium).

What is the SMILES notation for 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium)?

The canonical SMILES for 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium) is CC(O)=CC(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)cc(-c2ccccc2-c2c[c-]c(C3CC=CC=N3)cc2Br)c1.CC(O)=CC(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2I)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2I)c1.CC(O)=CC(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3[c-]ccc(Br)c3)nc2)cc(-c2ccccc2-c2c[c-]c(-c3ccccn3)cc2Br)c1.[Ir].[Ir].[Ir].

What is the InChIKey of 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium)?

The InChIKey is IGOXYXUCKQEMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38Br2N2O2.C52H36Br2N2O2.C52H36I2N2O2.3Ir/c1-34(57)28-41(58)23-20-35-12-2-3-13-42(35)38-29-39(43-14-4-6-16-45(43)47-24-21-36(32-49(47)53)51-18-8-10-26-55-51)31-40(30-38)44-15-5-7-17-46(44)48-25-22-37(33-50(48)54)52-19-9-11-27-56-52;1-34(57)27-43(58)23-20-35-11-2-3-14-44(35)39-28-40(46-16-5-4-15-45(46)38-22-25-52(56-33-38)36-12-10-13-42(53)31-36)30-41(29-39)47-17-6-7-18-48(47)49-24-21-37(32-50(49)54)51-19-8-9-26-55-51;1-34(57)28-41(58)23-20-35-12-2-3-13-42(35)38-29-39(43-14-4-6-16-45(43)47-24-21-36(32-49(47)53)51-18-8-10-26-55-51)31-40(30-38)44-15-5-7-17-46(44)48-25-22-37(33-50(48)54)52-19-9-11-27-56-52;;;/h2-18,24-33,52,57H,19-20,23H2,1H3;2-11,13-19,22,24-33,57H,20,23H2,1H3;2-19,24-33,57H,20,23H2,1H3;;;/q3*-2;;;.

What are the key properties of 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium)?

1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium) has a molecular weight of 3314.71 g/mol, XLogP of 42.39, 33 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3,5-bis[2-(2-iodo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;1-[2-[3-[2-[2-bromo-4-(2,3-dihydropyridin-2-yl)benzene-5-id-1-yl]phenyl]-5-[2-(2-bromo-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;tris(iridium) is sourced from PubChem (CID 159151421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).