3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium

C28H20IrNO4S- — CID 59621633

About 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium

3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59621633) has the molecular formula C28H20IrNO4S- and a molecular weight of 658.76 g/mol. Its IUPAC name is 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 59621633
• Molecular Formula: C28H20IrNO4S-
• Molecular Weight: 658.76 g/mol
• Exact Mass: 659.07
• IUPAC Name: 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.O=S1(=O)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)C=C4)cc21.[Ir]
• InChI: InChI=1S/C23H12NO2S.C5H8O2.Ir/c25-27(26)21-7-2-1-5-17(21)18-11-10-15(13-22(18)27)20-12-16-9-8-14-4-3-6-19(24-20)23(14)16;1-4(6)3-5(2)7;/h1-9,11-13H;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: VBRUZBUTWJUKEJ-LWFKIUJUSA-N
• XLogP: 6.03
• TPSA: 84.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59621633) is 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.O=S1(=O)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)C=C4)cc21.[Ir].

What is the InChIKey of 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is VBRUZBUTWJUKEJ-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H12NO2S.C5H8O2.Ir/c25-27(26)21-7-2-1-5-17(21)18-11-10-15(13-22(18)27)20-12-16-9-8-14-4-3-6-19(24-20)23(14)16;1-4(6)3-5(2)7;/h1-9,11-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium?

3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 658.76 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59621633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).