iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-20-phenyl-4-(2-propan-2-ylphenyl)-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

C56H39IrN5O2-2 — CID 176845132

About iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-20-phenyl-4-(2-propan-2-ylphenyl)-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)-20-phenyl-4-(2-propan-2-ylphenyl)-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 176845132) has the molecular formula C56H39IrN5O2-2 and a molecular weight of 1006.18 g/mol. Its IUPAC name is iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-20-phenyl-4-(2-propan-2-ylphenyl)-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)-20-phenyl-4-(2-propan-2-ylphenyl)-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: 176845132
• Molecular Formula: C56H39IrN5O2-2
• Molecular Weight: 1006.18 g/mol
• Exact Mass: 1006.27
• IUPAC Name: iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-20-phenyl-4-(2-propan-2-ylphenyl)-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(-c5ccccc5)nc43)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C45H31N4O2.C11H8N.Ir/c1-24(2)27-14-9-10-19-35(27)49-40-34(47-43(49)33-18-11-17-30-31-21-20-25(3)46-45(31)50-41(30)33)23-22-32-36-28-15-7-8-16-29(28)37(38(32)40)39-42(36)51-44(48-39)26-12-5-4-6-13-26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-17,19-24,36-37H,1-3H3;1-6,8-9H;/q2*-1
• InChIKey: VVOGEIJNSRKTPM-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 82.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.18
LogP ≤ 5	13.41
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)-20-phenyl-4-(2-propan-2-ylphenyl)-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)-20-phenyl-4-(2-propan-2-ylphenyl)-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 176845132) is iridium;5-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-20-phenyl-4-(2-propan-2-ylphenyl)-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)-20-phenyl-4-(2-propan-2-ylphenyl)-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)-20-phenyl-4-(2-propan-2-ylphenyl)-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(-c5ccccc5)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)-20-phenyl-4-(2-propan-2-ylphenyl)-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 VVOGEIJNSRKTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N4O2.C11H8N.Ir/c1-24(2)27-14-9-10-19-35(27)49-40-34(47-43(49)33-18-11-17-30-31-21-20-25(3)46-45(31)50-41(30)33)23-22-32-36-28-15-7-8-16-29(28)37(38(32)40)39-42(36)51-44(48-39)26-12-5-4-6-13-26;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-17,19-24,36-37H,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)-20-phenyl-4-(2-propan-2-ylphenyl)-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)-20-phenyl-4-(2-propan-2-ylphenyl)-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 1006.18 g/mol, XLogP of 13.41, 5 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)-20-phenyl-4-(2-propan-2-ylphenyl)-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 176845132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).