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

C27H14IrNO- — CID 59621431

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

3-(3H-dibenzofuran-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium (PubChem CID 59621431) has the molecular formula C27H14IrNO- and a molecular weight of 560.63 g/mol. Its IUPAC name is 3-(3H-dibenzofuran-3-id-4-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-(3H-dibenzofuran-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium
• PubChem CID: 59621431
• Molecular Formula: C27H14IrNO-
• Molecular Weight: 560.63 g/mol
• Exact Mass: 561.07
• IUPAC Name: 3-(3H-dibenzofuran-3-id-4-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-]1ccc2c(oc3ccccc32)c1-c1cc2c3c(cccc3n1)-c1ccccc1-2
• InChI: InChI=1S/C27H14NO.Ir/c1-2-8-17-16(7-1)19-10-6-13-23-26(19)22(17)15-24(28-23)21-12-5-11-20-18-9-3-4-14-25(18)29-27(20)21;/h1-11,13-15H;/q-1
• InChIKey: VUWUMTUWJMTSHM-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	7.25
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-(3H-dibenzofuran-3-id-4-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-(3H-dibenzofuran-3-id-4-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium (CID 59621431) is 3-(3H-dibenzofuran-3-id-4-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-(3H-dibenzofuran-3-id-4-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-(3H-dibenzofuran-3-id-4-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-]1ccc2c(oc3ccccc32)c1-c1cc2c3c(cccc3n1)-c1ccccc1-2.

What is the InChIKey of 3-(3H-dibenzofuran-3-id-4-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 VUWUMTUWJMTSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14NO.Ir/c1-2-8-17-16(7-1)19-10-6-13-23-26(19)22(17)15-24(28-23)21-12-5-11-20-18-9-3-4-14-25(18)29-27(20)21;/h1-11,13-15H;/q-1;.

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

3-(3H-dibenzofuran-3-id-4-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 560.63 g/mol, XLogP of 7.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3H-dibenzofuran-3-id-4-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 59621431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).