2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C47H55BrIrNO2S- — CID 58612948

About 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58612948) has the molecular formula C47H55BrIrNO2S- and a molecular weight of 970.15 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 58612948
• Molecular Formula: C47H55BrIrNO2S-
• Molecular Weight: 970.15 g/mol
• Exact Mass: 969.28
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(-c4[c-]c5ccccc5s4)nc3)cc21.[Ir]
• InChI: InChI=1S/C42H47BrNS.C5H8O2.Ir/c1-3-5-7-9-11-15-25-42(26-16-12-10-8-6-4-2)37-27-31(19-22-35(37)36-23-21-34(43)29-38(36)42)33-20-24-39(44-30-33)41-28-32-17-13-14-18-40(32)45-41;1-4(6)3-5(2)7;/h13-14,17-24,27,29-30H,3-12,15-16,25-26H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: XDXDNJOSWZVRKW-LWFKIUJUSA-N
• XLogP: 15.00
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.15
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58612948) is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(-c4[c-]c5ccccc5s4)nc3)cc21.[Ir].

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is XDXDNJOSWZVRKW-LWFKIUJUSA-N. The full InChI is InChI=1S/C42H47BrNS.C5H8O2.Ir/c1-3-5-7-9-11-15-25-42(26-16-12-10-8-6-4-2)37-27-31(19-22-35(37)36-23-21-34(43)29-38(36)42)33-20-24-39(44-30-33)41-28-32-17-13-14-18-40(32)45-41;1-4(6)3-5(2)7;/h13-14,17-24,27,29-30H,3-12,15-16,25-26H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?

2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 970.15 g/mol, XLogP of 15.00, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(7-bromo-9,9-dioctylfluoren-2-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58612948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).