8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine

C88H74IrN6O-2 — CID 59307619

About 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine

8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine (PubChem CID 59307619) has the molecular formula C88H74IrN6O-2 and a molecular weight of 1423.82 g/mol. Its IUPAC name is 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine
• PubChem CID: 59307619
• Molecular Formula: C88H74IrN6O-2
• Molecular Weight: 1423.82 g/mol
• Exact Mass: 1423.56
• IUPAC Name: 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine
• SMILES: CCC(CC(CC(C)c1ccc(C(C)(c2cn(-c3ccccc3)c3ccccc23)c2cn(-c3ccccc3)c3ccccc23)cc1)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)C(=O)CCc1c[c-]c(-c2ccccn2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C77H66N5O.C11H8N.Ir/c1-4-56(75(83)47-40-55-38-41-58(42-39-55)70-33-20-21-48-78-70)50-61(59-23-22-24-60(51-59)76-79-71-34-16-19-37-74(71)82(76)65-29-12-7-13-30-65)49-54(2)57-43-45-62(46-44-57)77(3,68-52-80(63-25-8-5-9-26-63)72-35-17-14-31-66(68)72)69-53-81(64-27-10-6-11-28-64)73-36-18-15-32-67(69)73;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-39,41,43-46,48,51-54,56,61H,4,40,47,49-50H2,1-3H3;1-6,8-9H;/q2*-1
• InChIKey: RJVNXHDUUHXYME-UHFFFAOYSA-N
• XLogP: 21.24
• TPSA: 70.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1423.82
LogP ≤ 5	21.24
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 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine?

The IUPAC name of 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine (CID 59307619) is 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine.

What is the SMILES notation for 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine?

The canonical SMILES for 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine is CCC(CC(CC(C)c1ccc(C(C)(c2cn(-c3ccccc3)c3ccccc23)c2cn(-c3ccccc3)c3ccccc23)cc1)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)C(=O)CCc1c[c-]c(-c2ccccn2)cc1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine?

The InChIKey is RJVNXHDUUHXYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H66N5O.C11H8N.Ir/c1-4-56(75(83)47-40-55-38-41-58(42-39-55)70-33-20-21-48-78-70)50-61(59-23-22-24-60(51-59)76-79-71-34-16-19-37-74(71)82(76)65-29-12-7-13-30-65)49-54(2)57-43-45-62(46-44-57)77(3,68-52-80(63-25-8-5-9-26-63)72-35-17-14-31-66(68)72)69-53-81(64-27-10-6-11-28-64)73-36-18-15-32-67(69)73;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-39,41,43-46,48,51-54,56,61H,4,40,47,49-50H2,1-3H3;1-6,8-9H;/q2*-1;.

What are the key properties of 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine?

8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine has a molecular weight of 1423.82 g/mol, XLogP of 21.24, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[1,1-bis(1-phenylindol-3-yl)ethyl]phenyl]-4-ethyl-6-[3-(1-phenylbenzimidazol-2-yl)phenyl]-1-(4-pyridin-2-ylbenzene-5-id-1-yl)nonan-3-one;iridium;2-phenylpyridine is sourced from PubChem (CID 59307619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).