2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine

C121H158Ir2N2O4S-2 — CID 58713541

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine (PubChem CID 58713541) has the molecular formula C121H158Ir2N2O4S-2 and a molecular weight of 2121.11 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine
• PubChem CID: 58713541
• Molecular Formula: C121H158Ir2N2O4S-2
• Molecular Weight: 2121.11 g/mol
• Exact Mass: 2121.12
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(O)CC(C)O)c3cc(C)ccc3-4)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(O)CC(C)O)c3cc(C)ccc3-4)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C97H142O4.C13H8NS.C11H8N.2Ir/c1-9-13-17-21-33-41-63-97(64-42-34-22-18-14-10-2)93-71-79(77-49-55-85-83-53-47-73(5)65-89(83)95(91(85)69-77,59-39-19-15-11-3)61-43-35-29-25-23-27-31-37-45-81(100)67-75(7)98)51-57-87(93)88-58-52-80(72-94(88)97)78-50-56-86-84-54-48-74(6)66-90(84)96(92(86)70-78,60-40-20-16-12-4)62-44-36-30-26-24-28-32-38-46-82(101)68-76(8)99;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h47-58,65-66,69-72,75-76,81-82,98-101H,9-46,59-64,67-68H2,1-8H3;1-8H;1-6,8-9H;;/q;2*-1
• InChIKey: HQHNRTAWUFTBDM-UHFFFAOYSA-N
• XLogP: 34.25
• TPSA: 106.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 54
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2121.11
LogP ≤ 5	34.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine (CID 58713541) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(O)CC(C)O)c3cc(C)ccc3-4)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCCCCCCC(O)CC(C)O)c3cc(C)ccc3-4)cc21.[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine?

The InChIKey is HQHNRTAWUFTBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H142O4.C13H8NS.C11H8N.2Ir/c1-9-13-17-21-33-41-63-97(64-42-34-22-18-14-10-2)93-71-79(77-49-55-85-83-53-47-73(5)65-89(83)95(91(85)69-77,59-39-19-15-11-3)61-43-35-29-25-23-27-31-37-45-81(100)67-75(7)98)51-57-87(93)88-58-52-80(72-94(88)97)78-50-56-86-84-54-48-74(6)66-90(84)96(92(86)70-78,60-40-20-16-12-4)62-44-36-30-26-24-28-32-38-46-82(101)68-76(8)99;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h47-58,65-66,69-72,75-76,81-82,98-101H,9-46,59-64,67-68H2,1-8H3;1-8H;1-6,8-9H;;/q;2*-1;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine has a molecular weight of 2121.11 g/mol, XLogP of 34.25, 54 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[7-[9-(11,13-dihydroxytetradecyl)-9-hexyl-7-methylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;bis(iridium);2-phenylpyridine is sourced from PubChem (CID 58713541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).