5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium

C39H50IrN3O2- — CID 140591492

About 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium

5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium (PubChem CID 140591492) has the molecular formula C39H50IrN3O2- and a molecular weight of 785.06 g/mol. Its IUPAC name is 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium.

Molecular Properties

• Compound Name: 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium
• PubChem CID: 140591492
• Molecular Formula: C39H50IrN3O2-
• Molecular Weight: 785.06 g/mol
• Exact Mass: 785.35
• IUPAC Name: 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium
• SMILES: CCCCCCCCCCc1cnc(-c2[c-]ccc(-c3c(C)cc(C)cc3C)c2)nc1.CCCCc1ccc(C(=O)O)nc1.[Ir]
• InChI: InChI=1S/C29H37N2.C10H13NO2.Ir/c1-5-6-7-8-9-10-11-12-14-25-20-30-29(31-21-25)27-16-13-15-26(19-27)28-23(3)17-22(2)18-24(28)4;1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h13,15,17-21H,5-12,14H2,1-4H3;5-7H,2-4H2,1H3,(H,12,13);/q-1
• InChIKey: FIPFZJVIKMADSF-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.06
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium?

The IUPAC name of 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium (CID 140591492) is 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium.

What is the SMILES notation for 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium?

The canonical SMILES for 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium is CCCCCCCCCCc1cnc(-c2[c-]ccc(-c3c(C)cc(C)cc3C)c2)nc1.CCCCc1ccc(C(=O)O)nc1.[Ir].

What is the InChIKey of 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium?

The InChIKey is FIPFZJVIKMADSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N2.C10H13NO2.Ir/c1-5-6-7-8-9-10-11-12-14-25-20-30-29(31-21-25)27-16-13-15-26(19-27)28-23(3)17-22(2)18-24(28)4;1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h13,15,17-21H,5-12,14H2,1-4H3;5-7H,2-4H2,1H3,(H,12,13);/q-1;;.

What are the key properties of 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium?

5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium has a molecular weight of 785.06 g/mol, XLogP of 10.34, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butylpyridine-2-carboxylic acid;5-decyl-2-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyrimidine;iridium is sourced from PubChem (CID 140591492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).