1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine

C54H34IrN2-2 — CID 176775848

About 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine

1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (PubChem CID 176775848) has the molecular formula C54H34IrN2-2 and a molecular weight of 903.10 g/mol. Its IUPAC name is 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
• PubChem CID: 176775848
• Molecular Formula: C54H34IrN2-2
• Molecular Weight: 903.10 g/mol
• Exact Mass: 903.24
• IUPAC Name: 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine
• SMILES: [Ir].[c-]1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-c1nccc2c1ccc1c3ccccc3ccc21.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C43H26N.C11H8N.Ir/c1-3-12-29(13-4-1)41-36-17-9-10-18-37(36)42(30-14-5-2-6-15-30)40-27-31(20-22-38(40)41)43-39-24-23-33-32-16-8-7-11-28(32)19-21-34(33)35(39)25-26-44-43;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-19,21-27H;1-6,8-9H;/q2*-1
• InChIKey: GQKMRIGTLVRJND-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.10
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?

The IUPAC name of 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine (CID 176775848) is 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine.

What is the SMILES notation for 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?

The canonical SMILES for 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is [Ir].[c-]1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-c1nccc2c1ccc1c3ccccc3ccc21.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?

The InChIKey is GQKMRIGTLVRJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N.C11H8N.Ir/c1-3-12-29(13-4-1)41-36-17-9-10-18-37(36)42(30-14-5-2-6-15-30)40-27-31(20-22-38(40)41)43-39-24-23-33-32-16-8-7-11-28(32)19-21-34(33)35(39)25-26-44-43;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-19,21-27H;1-6,8-9H;/q2*-1;.

What are the key properties of 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine?

1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine has a molecular weight of 903.10 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9,10-diphenyl-3H-anthracen-3-id-2-yl)naphtho[2,1-f]isoquinoline;iridium;2-phenylpyridine is sourced from PubChem (CID 176775848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).