[6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C50H42F3GeIrN3-2 — CID 168743400

About [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

[6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 168743400) has the molecular formula C50H42F3GeIrN3-2 and a molecular weight of 1006.73 g/mol. Its IUPAC name is [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 168743400
• Molecular Formula: C50H42F3GeIrN3-2
• Molecular Weight: 1006.73 g/mol
• Exact Mass: 1008.22
• IUPAC Name: [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
• SMILES: CC(C)(C)c1ccccc1-n1c(-c2[c-]cc3c4ccccc4c4cc([Ge](C)(C)C)ccc4c3c2)nc2ccccc21.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir]
• InChI: InChI=1S/C38H35GeN2.C12H7F3N.Ir/c1-38(2,3)33-15-9-11-17-35(33)41-36-18-12-10-16-34(36)40-37(41)25-19-21-29-27-13-7-8-14-28(27)32-24-26(39(4,5)6)20-22-30(32)31(29)23-25;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h7-18,20-24H,1-6H3;1-4,6-8H;/q2*-1
• InChIKey: SVMUCQJJTBYIAS-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.73
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 168743400) is [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is CC(C)(C)c1ccccc1-n1c(-c2[c-]cc3c4ccccc4c4cc([Ge](C)(C)C)ccc4c3c2)nc2ccccc21.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].

What is the InChIKey of [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is SVMUCQJJTBYIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35GeN2.C12H7F3N.Ir/c1-38(2,3)33-15-9-11-17-35(33)41-36-18-12-10-16-34(36)40-37(41)25-19-21-29-27-13-7-8-14-28(27)32-24-26(39(4,5)6)20-22-30(32)31(29)23-25;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h7-18,20-24H,1-6H3;1-4,6-8H;/q2*-1;.

What are the key properties of [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

[6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 1006.73 g/mol, XLogP of 13.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-7H-triphenylen-7-id-2-yl]-trimethylgermane;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 168743400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).