iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine

C139H118IrN8O12S-2 — CID 155646527

About iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine

iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine (PubChem CID 155646527) has the molecular formula C139H118IrN8O12S-2 and a molecular weight of 2316.80 g/mol. Its IUPAC name is iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine
• PubChem CID: 155646527
• Molecular Formula: C139H118IrN8O12S-2
• Molecular Weight: 2316.80 g/mol
• Exact Mass: 2315.82
• IUPAC Name: iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine
• SMILES: Cc1cnc(-c2[c-]ccc(N3CCOCCOCCOc4ccc(cc4)C45c6ccc(cc6)OCCOCCOCCN(c6cccc7c6sc6c(-c8ccc(-c9ccc%10c%11ccccc%11c%11ccccc%11c%10c9)cc8)cccc67)CCOCCOCCOc6ccc(cc6)C(c6ccc(cc6)OCCOCCOCC3)(c3ccc6ccc7ccc4nc7c6n3)c3ccc4ccc6ccc5nc6c4n3)c2)cc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C128H110N7O12S.C11H8N.Ir/c1-86-85-129-115(84-113(86)88-12-3-2-4-13-88)95-14-9-15-100(82-95)134-58-62-136-66-70-140-74-78-144-101-45-37-96(38-46-101)127-98-41-49-103(50-42-98)146-80-76-142-72-68-138-64-60-135(116-23-11-22-112-111-21-10-20-105(125(111)148-126(112)116)89-26-24-87(25-27-89)94-32-53-110-108-18-6-5-16-106(108)107-17-7-8-19-109(107)114(110)83-94)61-65-139-69-73-143-77-81-147-104-51-43-99(44-52-104)128(97-39-47-102(48-40-97)145-79-75-141-71-67-137-63-59-134,118-55-34-91-29-28-90-33-54-117(127)130-121(90)122(91)131-118)120-57-36-93-31-30-92-35-56-119(127)132-123(92)124(93)133-120;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-13,15-57,82-85H,58-81H2,1H3;1-6,8-9H;/q2*-1
• InChIKey: CEYLJDMWNXMNCO-UHFFFAOYSA-N
• XLogP: 28.19
• TPSA: 194.58 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2316.80
LogP ≤ 5	28.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine?

The IUPAC name of iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine (CID 155646527) is iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine.

What is the SMILES notation for iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine?

The canonical SMILES for iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine is Cc1cnc(-c2[c-]ccc(N3CCOCCOCCOc4ccc(cc4)C45c6ccc(cc6)OCCOCCOCCN(c6cccc7c6sc6c(-c8ccc(-c9ccc%10c%11ccccc%11c%11ccccc%11c%10c9)cc8)cccc67)CCOCCOCCOc6ccc(cc6)C(c6ccc(cc6)OCCOCCOCC3)(c3ccc6ccc7ccc4nc7c6n3)c3ccc4ccc6ccc5nc6c4n3)c2)cc1-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine?

The InChIKey is CEYLJDMWNXMNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H110N7O12S.C11H8N.Ir/c1-86-85-129-115(84-113(86)88-12-3-2-4-13-88)95-14-9-15-100(82-95)134-58-62-136-66-70-140-74-78-144-101-45-37-96(38-46-101)127-98-41-49-103(50-42-98)146-80-76-142-72-68-138-64-60-135(116-23-11-22-112-111-21-10-20-105(125(111)148-126(112)116)89-26-24-87(25-27-89)94-32-53-110-108-18-6-5-16-106(108)107-17-7-8-19-109(107)114(110)83-94)61-65-139-69-73-143-77-81-147-104-51-43-99(44-52-104)128(97-39-47-102(48-40-97)145-79-75-141-71-67-137-63-59-134,118-55-34-91-29-28-90-33-54-117(127)130-121(90)122(91)131-118)120-57-36-93-31-30-92-35-56-119(127)132-123(92)124(93)133-120;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-13,15-57,82-85H,58-81H2,1H3;1-6,8-9H;/q2*-1;.

What are the key properties of iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine?

iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine has a molecular weight of 2316.80 g/mol, XLogP of 28.19, 7 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-43-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24,34,37,40,46,49,52-dodecaoxa-15,43,67,70,85,88-hexazatridecacyclo[27.27.10.101,29.457,66.22,5.225,28.230,33.253,56.475,84.060,69.063,68.078,87.081,86]dononaconta-2(92),3,5(91),25(90),26,28(89),30,32,53(72),54,56(71),57(70),58,60(69),61,63(68),64,66,73,75(88),76,78(87),79,81(86),82,84-hexacosaene;2-phenylpyridine is sourced from PubChem (CID 155646527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).