iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide

C56H41IrN6O — CID 155607599

About iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide

iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide (PubChem CID 155607599) has the molecular formula C56H41IrN6O and a molecular weight of 1006.20 g/mol. Its IUPAC name is iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide.

Molecular Properties

• Compound Name: iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide
• PubChem CID: 155607599
• Molecular Formula: C56H41IrN6O
• Molecular Weight: 1006.20 g/mol
• Exact Mass: 1006.30
• IUPAC Name: iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide
• SMILES: [Ir+3].[c-]1ccc2c(oc3cccnc32)c1-c1ccccn1.[c-]1ccccc1-n1c2ccccc2c2cc(CCCCCCc3cnc4c(c3)c3ccccc3n4-c3[c-]cccc3)cnc21
• InChI: InChI=1S/C40H32N4.C16H9N2O.Ir/c1(5-15-29-25-35-33-21-11-13-23-37(33)43(39(35)41-27-29)31-17-7-3-8-18-31)2-6-16-30-26-36-34-22-12-14-24-38(34)44(40(36)42-28-30)32-19-9-4-10-20-32;1-2-9-17-13(7-1)11-5-3-6-12-15-14(19-16(11)12)8-4-10-18-15;/h3-4,7-14,17,19,21-28H,1-2,5-6,15-16H2;1-4,6-10H;/q-2;-1;+3
• InChIKey: ZZWPKUQYFLDYNU-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 74.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.20
LogP ≤ 5	13.46
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+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

The IUPAC name of iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide (CID 155607599) is iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide.

What is the SMILES notation for iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

The canonical SMILES for iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide is [Ir+3].[c-]1ccc2c(oc3cccnc32)c1-c1ccccn1.[c-]1ccccc1-n1c2ccccc2c2cc(CCCCCCc3cnc4c(c3)c3ccccc3n4-c3[c-]cccc3)cnc21.

What is the InChIKey of iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

The InChIKey is ZZWPKUQYFLDYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N4.C16H9N2O.Ir/c1(5-15-29-25-35-33-21-11-13-23-37(33)43(39(35)41-27-29)31-17-7-3-8-18-31)2-6-16-30-26-36-34-22-12-14-24-38(34)44(40(36)42-28-30)32-19-9-4-10-20-32;1-2-9-17-13(7-1)11-5-3-6-12-15-14(19-16(11)12)8-4-10-18-15;/h3-4,7-14,17,19,21-28H,1-2,5-6,15-16H2;1-4,6-10H;/q-2;-1;+3.

What are the key properties of iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide?

iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide has a molecular weight of 1006.20 g/mol, XLogP of 13.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);9-phenyl-3-[6-(9-phenylpyrido[2,3-b]indol-3-yl)hexyl]pyrido[2,3-b]indole;6-pyridin-2-yl-7H-[1]benzofuro[3,2-b]pyridin-7-ide is sourced from PubChem (CID 155607599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).