iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine

C51H34F3IrN5O2-2 — CID 176845230

About iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine

iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine (PubChem CID 176845230) has the molecular formula C51H34F3IrN5O2-2 and a molecular weight of 998.08 g/mol. Its IUPAC name is iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine
• PubChem CID: 176845230
• Molecular Formula: C51H34F3IrN5O2-2
• Molecular Weight: 998.08 g/mol
• Exact Mass: 998.23
• IUPAC Name: iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3nc4ccc5c(c4n3-c3ccccc3C(C)C)C3c4ccccc4C5c4oc(C(F)(F)F)nc43)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C40H26F3N4O2.C11H8N.Ir/c1-19(2)21-9-6-7-14-29(21)47-34-28(45-37(47)27-13-8-12-24-25-16-15-20(3)44-38(25)48-35(24)27)18-17-26-30-22-10-4-5-11-23(22)31(32(26)34)33-36(30)49-39(46-33)40(41,42)43;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14-19,30-31H,1-3H3;1-6,8-9H;/q2*-1
• InChIKey: OQWMYQKDGUBADV-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 82.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.08
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine?

The IUPAC name of iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine (CID 176845230) is iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine.

What is the SMILES notation for iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine?

The canonical SMILES for iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine is Cc1ccc2c(n1)oc1c(-c3nc4ccc5c(c4n3-c3ccccc3C(C)C)C3c4ccccc4C5c4oc(C(F)(F)F)nc43)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine?

The InChIKey is OQWMYQKDGUBADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F3N4O2.C11H8N.Ir/c1-19(2)21-9-6-7-14-29(21)47-34-28(45-37(47)27-13-8-12-24-25-16-15-20(3)44-38(25)48-35(24)27)18-17-26-30-22-10-4-5-11-23(22)31(32(26)34)33-36(30)49-39(46-33)40(41,42)43;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-12,14-19,30-31H,1-3H3;1-6,8-9H;/q2*-1;.

What are the key properties of iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine?

iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine has a molecular weight of 998.08 g/mol, XLogP of 12.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-4-(2-propan-2-ylphenyl)-20-(trifluoromethyl)-21-oxa-4,6,19-triazahexacyclo[9.6.5.02,10.03,7.012,17.018,22]docosa-2(10),3(7),5,8,12,14,16,18(22),19-nonaene;2-phenylpyridine is sourced from PubChem (CID 176845230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).