3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium

C27H14IrNS- — CID 59622151

About 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium

3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium (PubChem CID 59622151) has the molecular formula C27H14IrNS- and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium.

Molecular Properties

• Compound Name: 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium
• PubChem CID: 59622151
• Molecular Formula: C27H14IrNS-
• Molecular Weight: 576.70 g/mol
• Exact Mass: 577.05
• IUPAC Name: 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium
• SMILES: [Ir].[c-]1cc2c(cc1-c1cc3c4c(cccc4n1)-c1ccccc1-3)sc1ccccc12
• InChI: InChI=1S/C27H14NS.Ir/c1-2-7-18-17(6-1)21-9-5-10-23-27(21)22(18)15-24(28-23)16-12-13-20-19-8-3-4-11-25(19)29-26(20)14-16;/h1-11,13-15H;/q-1
• InChIKey: FDGRQHZGSBCXHE-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium?

The IUPAC name of 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium (CID 59622151) is 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium.

What is the SMILES notation for 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium?

The canonical SMILES for 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium is [Ir].[c-]1cc2c(cc1-c1cc3c4c(cccc4n1)-c1ccccc1-3)sc1ccccc12.

What is the InChIKey of 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium?

The InChIKey is FDGRQHZGSBCXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14NS.Ir/c1-2-7-18-17(6-1)21-9-5-10-23-27(21)22(18)15-24(28-23)16-12-13-20-19-8-3-4-11-25(19)29-26(20)14-16;/h1-11,13-15H;/q-1;.

What are the key properties of 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium?

3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium has a molecular weight of 576.70 g/mol, XLogP of 7.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2H-dibenzothiophen-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium is sourced from PubChem (CID 59622151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).