2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium

C105H124IrN3O2S- — CID 58713547

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium (PubChem CID 58713547) has the molecular formula C105H124IrN3O2S- and a molecular weight of 1684.45 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium
• PubChem CID: 58713547
• Molecular Formula: C105H124IrN3O2S-
• Molecular Weight: 1684.45 g/mol
• Exact Mass: 1683.90
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium
• SMILES: CCCCCCC1(CCCCCCCCCCC(O)CC(C)O)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCCCCn3c5ccccc5c5ccccc53)(CCCCCCCCCCn3c5ccccc5c5ccccc53)c3cc(C)ccc3-4)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
• InChI: InChI=1S/C92H116N2O2.C13H8NS.Ir/c1-5-6-7-35-58-91(59-36-21-15-9-8-14-20-26-41-74(96)66-71(4)95)83-64-69(2)50-54-75(83)77-56-52-72(67-85(77)91)73-53-57-78-76-55-51-70(3)65-84(76)92(86(78)68-73,60-37-22-16-10-12-18-24-39-62-93-87-46-31-27-42-79(87)80-43-28-32-47-88(80)93)61-38-23-17-11-13-19-25-40-63-94-89-48-33-29-44-81(89)82-45-30-34-49-90(82)94;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h27-34,42-57,64-65,67-68,71,74,95-96H,5-26,35-41,58-63,66H2,1-4H3;1-8H;/q;-1
• InChIKey: ICNQMOFFBMURNX-UHFFFAOYSA-N
• XLogP: 29.91
• TPSA: 63.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1684.45
LogP ≤ 5	29.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium (CID 58713547) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium is CCCCCCC1(CCCCCCCCCCC(O)CC(C)O)c2cc(C)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCCCCCCn3c5ccccc5c5ccccc53)(CCCCCCCCCCn3c5ccccc5c5ccccc53)c3cc(C)ccc3-4)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium?

The InChIKey is ICNQMOFFBMURNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H116N2O2.C13H8NS.Ir/c1-5-6-7-35-58-91(59-36-21-15-9-8-14-20-26-41-74(96)66-71(4)95)83-64-69(2)50-54-75(83)77-56-52-72(67-85(77)91)73-53-57-78-76-55-51-70(3)65-84(76)92(86(78)68-73,60-37-22-16-10-12-18-24-39-62-93-87-46-31-27-42-79(87)80-43-28-32-47-88(80)93)61-38-23-17-11-13-19-25-40-63-94-89-48-33-29-44-81(89)82-45-30-34-49-90(82)94;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h27-34,42-57,64-65,67-68,71,74,95-96H,5-26,35-41,58-63,66H2,1-4H3;1-8H;/q;-1;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium has a molecular weight of 1684.45 g/mol, XLogP of 29.91, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-[2-[9,9-bis(10-carbazol-9-yldecyl)-7-methylfluoren-2-yl]-9-hexyl-7-methylfluoren-9-yl]tetradecane-2,4-diol;iridium is sourced from PubChem (CID 58713547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).