4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium

C60H50IrN3- — CID 140826464

About 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium

4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium (PubChem CID 140826464) has the molecular formula C60H50IrN3- and a molecular weight of 1005.30 g/mol. Its IUPAC name is 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium.

Molecular Properties

• Compound Name: 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium
• PubChem CID: 140826464
• Molecular Formula: C60H50IrN3-
• Molecular Weight: 1005.30 g/mol
• Exact Mass: 1005.36
• IUPAC Name: 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium
• SMILES: CC1(C)c2c[c-]c(-c3ccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cn3)cc2C(C)(C)C1(C)C.[Ir]
• InChI: InChI=1S/C60H50N3.Ir/c1-58(2)52-29-27-44(37-53(52)59(3,4)60(58,5)6)54-30-28-45(39-61-54)57-62-55(50-33-46(40-19-11-7-12-20-40)31-47(34-50)41-21-13-8-14-22-41)38-56(63-57)51-35-48(42-23-15-9-16-24-42)32-49(36-51)43-25-17-10-18-26-43;/h7-26,28-39H,1-6H3;/q-1
• InChIKey: YZCPLTVVRBMMAD-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.30
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium?

The IUPAC name of 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium (CID 140826464) is 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium.

What is the SMILES notation for 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium?

The canonical SMILES for 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium is CC1(C)c2c[c-]c(-c3ccc(-c4nc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)n4)cn3)cc2C(C)(C)C1(C)C.[Ir].

What is the InChIKey of 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium?

The InChIKey is YZCPLTVVRBMMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N3.Ir/c1-58(2)52-29-27-44(37-53(52)59(3,4)60(58,5)6)54-30-28-45(39-61-54)57-62-55(50-33-46(40-19-11-7-12-20-40)31-47(34-50)41-21-13-8-14-22-41)38-56(63-57)51-35-48(42-23-15-9-16-24-42)32-49(36-51)43-25-17-10-18-26-43;/h7-26,28-39H,1-6H3;/q-1;.

What are the key properties of 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium?

4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium has a molecular weight of 1005.30 g/mol, XLogP of 15.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(3,5-diphenylphenyl)-2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]pyrimidine;iridium is sourced from PubChem (CID 140826464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).