6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine

C40H35IrN7O-2 — CID 164827113

About 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine

6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (PubChem CID 164827113) has the molecular formula C40H35IrN7O-2 and a molecular weight of 821.99 g/mol. Its IUPAC name is 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• PubChem CID: 164827113
• Molecular Formula: C40H35IrN7O-2
• Molecular Weight: 821.99 g/mol
• Exact Mass: 822.25
• IUPAC Name: 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2nnnnc21.Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir]
• InChI: InChI=1S/C27H23N6O.C13H12N.Ir/c1-15(2)17-10-7-11-18(16(3)4)23(17)33-26(28-25-27(33)30-32-31-29-25)21-13-8-12-20-19-9-5-6-14-22(19)34-24(20)21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-12,14-16H,1-4H3;3-6,8-9H,1-2H3;/q2*-1
• InChIKey: SCSXOOUATJWMRQ-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 95.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.99
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

The IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine (CID 164827113) is 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2ccccc23)nc2nnnnc21.Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir].

What is the InChIKey of 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

The InChIKey is SCSXOOUATJWMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N6O.C13H12N.Ir/c1-15(2)17-10-7-11-18(16(3)4)23(17)33-26(28-25-27(33)30-32-31-29-25)21-13-8-12-20-19-9-5-6-14-22(19)34-24(20)21;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h5-12,14-16H,1-4H3;3-6,8-9H,1-2H3;/q2*-1;.

What are the key properties of 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine?

6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine has a molecular weight of 821.99 g/mol, XLogP of 9.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3H-dibenzofuran-3-id-4-yl)-5-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-e]tetrazine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 164827113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).