iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C57H50IrN5O2 — CID 153310564

About iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 153310564) has the molecular formula C57H50IrN5O2 and a molecular weight of 1029.28 g/mol. Its IUPAC name is iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 153310564
• Molecular Formula: C57H50IrN5O2
• Molecular Weight: 1029.28 g/mol
• Exact Mass: 1029.36
• IUPAC Name: iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: Cc1ccc2c(n1)oc1c(-c3ccc(CCCCCCc4ccnc(-c5[c-]cc(CCCCCCc6cnc(-c7[c-]cccc7)c7oc8nc(C)ccc8c67)cc5)c4)cn3)[c-]ccc12.[Ir+3]
• InChI: InChI=1S/C57H50N5O2.Ir/c1-38-23-30-47-46-21-14-22-48(54(46)63-56(47)61-38)50-32-27-42(36-59-50)17-10-4-3-9-16-41-33-34-58-51(35-41)43-28-25-40(26-29-43)15-8-5-6-11-20-45-37-60-53(44-18-12-7-13-19-44)55-52(45)49-31-24-39(2)62-57(49)64-55;/h7,12-14,18,21,23-28,30-37H,3-6,8-11,15-17,20H2,1-2H3;/q-3;+3
• InChIKey: WLYIAYSHCXKKCP-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.28
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 153310564) is iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1ccc2c(n1)oc1c(-c3ccc(CCCCCCc4ccnc(-c5[c-]cc(CCCCCCc6cnc(-c7[c-]cccc7)c7oc8nc(C)ccc8c67)cc5)c4)cn3)[c-]ccc12.[Ir+3].

What is the InChIKey of iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is WLYIAYSHCXKKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50N5O2.Ir/c1-38-23-30-47-46-21-14-22-48(54(46)63-56(47)61-38)50-32-27-42(36-59-50)17-10-4-3-9-16-41-33-34-58-51(35-41)43-28-25-40(26-29-43)15-8-5-6-11-20-45-37-60-53(44-18-12-7-13-19-44)55-52(45)49-31-24-39(2)62-57(49)64-55;/h7,12-14,18,21,23-28,30-37H,3-6,8-11,15-17,20H2,1-2H3;/q-3;+3.

What are the key properties of iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1029.28 g/mol, XLogP of 14.17, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);11-methyl-3-[6-[4-[4-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-6-phenyl-8-oxa-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 153310564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).