8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine

C50H30IrN4O2-2 — CID 176796365

About 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine

8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine (PubChem CID 176796365) has the molecular formula C50H30IrN4O2-2 and a molecular weight of 911.03 g/mol. Its IUPAC name is 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine
• PubChem CID: 176796365
• Molecular Formula: C50H30IrN4O2-2
• Molecular Weight: 911.03 g/mol
• Exact Mass: 911.20
• IUPAC Name: 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine
• SMILES: Cc1ccc(-c2[c-]cccc2)nc1.Cn1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccc3oc4cc5c6cccc7c8ccccc8n(c5cc4c3c21)c76.[Ir]
• InChI: InChI=1S/C38H20N3O2.C12H10N.Ir/c1-40-36-28(39-38(40)25-13-7-12-24-21-9-3-5-15-31(21)43-37(24)25)16-17-32-34(36)27-18-30-26(19-33(27)42-32)23-11-6-10-22-20-8-2-4-14-29(20)41(30)35(22)23;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-12,14-19H,1H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: URKXMAUCJVEPBP-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 61.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.03
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine?

The IUPAC name of 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine (CID 176796365) is 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine.

What is the SMILES notation for 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine?

The canonical SMILES for 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.Cn1c(-c2[c-]ccc3c2oc2ccccc23)nc2ccc3oc4cc5c6cccc7c8ccccc8n(c5cc4c3c21)c76.[Ir].

What is the InChIKey of 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine?

The InChIKey is URKXMAUCJVEPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N3O2.C12H10N.Ir/c1-40-36-28(39-38(40)25-13-7-12-24-21-9-3-5-15-31(21)43-37(24)25)16-17-32-34(36)27-18-30-26(19-33(27)42-32)23-11-6-10-22-20-8-2-4-14-29(20)41(30)35(22)23;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-12,14-19H,1H3;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine?

8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine has a molecular weight of 911.03 g/mol, XLogP of 12.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 176796365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).