4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium

C29H23IrN2O2- — CID 159898463

About 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium

4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium (PubChem CID 159898463) has the molecular formula C29H23IrN2O2- and a molecular weight of 623.73 g/mol. Its IUPAC name is 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 159898463
• Molecular Formula: C29H23IrN2O2-
• Molecular Weight: 623.73 g/mol
• Exact Mass: 624.14
• IUPAC Name: 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)C=C(C)O.Cn1c2ccccc2c2c(-c3cc4c5c(cccc5n3)C=C4)[c-]ccc21.[Ir]
• InChI: InChI=1S/C24H15N2.C5H8O2.Ir/c1-26-21-10-3-2-7-18(21)24-17(8-5-11-22(24)26)20-14-16-13-12-15-6-4-9-19(25-20)23(15)16;1-4(6)3-5(2)7;/h2-7,9-14H,1H3;3,6H,1-2H3;/q-1
• InChIKey: PEQQVNSKSBEDGR-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	6.87
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium (CID 159898463) is 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium is CC(=O)C=C(C)O.Cn1c2ccccc2c2c(-c3cc4c5c(cccc5n3)C=C4)[c-]ccc21.[Ir].

What is the InChIKey of 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium?

The InChIKey is PEQQVNSKSBEDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N2.C5H8O2.Ir/c1-26-21-10-3-2-7-18(21)24-17(8-5-11-22(24)26)20-14-16-13-12-15-6-4-9-19(25-20)23(15)16;1-4(6)3-5(2)7;/h2-7,9-14H,1H3;3,6H,1-2H3;/q-1;;.

What are the key properties of 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium?

4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium has a molecular weight of 623.73 g/mol, XLogP of 6.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 159898463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).