iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one

C69H44IrN3O4 — CID 164717219

About iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one

iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one (PubChem CID 164717219) has the molecular formula C69H44IrN3O4 and a molecular weight of 1171.34 g/mol. Its IUPAC name is iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one.

Molecular Properties

• Compound Name: iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
• PubChem CID: 164717219
• Molecular Formula: C69H44IrN3O4
• Molecular Weight: 1171.34 g/mol
• Exact Mass: 1171.30
• IUPAC Name: iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
• SMILES: O=c1oc2ccc[c-]c2c2ncc(CCc3cc(CCc4cnc5c(c4)c(=O)oc4ccc[c-]c45)cc(-c4ccccc4-c4cnc(-c5[c-]cccc5)cc4-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c3)cc12.[Ir+3]
• InChI: InChI=1S/C69H44N3O4.Ir/c73-68-60-38-46(41-71-66(60)57-19-9-11-21-64(57)75-68)25-23-44-35-45(24-26-47-39-61-67(72-42-47)58-20-10-12-22-65(58)76-69(61)74)37-54(36-44)55-17-7-8-18-56(55)62-43-70-63(53-15-5-2-6-16-53)40-59(62)52-33-31-51(32-34-52)50-29-27-49(28-30-50)48-13-3-1-4-14-48;/h1-15,17-18,21-22,27-43H,23-26H2;/q-3;+3
• InChIKey: KBHVJRBUTTZRBU-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 99.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.34
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one?

The IUPAC name of iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one (CID 164717219) is iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one.

What is the SMILES notation for iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one?

The canonical SMILES for iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one is O=c1oc2ccc[c-]c2c2ncc(CCc3cc(CCc4cnc5c(c4)c(=O)oc4ccc[c-]c45)cc(-c4ccccc4-c4cnc(-c5[c-]cccc5)cc4-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c3)cc12.[Ir+3].

What is the InChIKey of iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one?

The InChIKey is KBHVJRBUTTZRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N3O4.Ir/c73-68-60-38-46(41-71-66(60)57-19-9-11-21-64(57)75-68)25-23-44-35-45(24-26-47-39-61-67(72-42-47)58-20-10-12-22-65(58)76-69(61)74)37-54(36-44)55-17-7-8-18-56(55)62-43-70-63(53-15-5-2-6-16-53)40-59(62)52-33-31-51(32-34-52)50-29-27-49(28-30-50)48-13-3-1-4-14-48;/h1-15,17-18,21-22,27-43H,23-26H2;/q-3;+3.

What are the key properties of iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one?

iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one has a molecular weight of 1171.34 g/mol, XLogP of 15.36, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one is sourced from PubChem (CID 164717219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).