iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane

C44H35GeIrN3O2-2 — CID 166576336

About iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane

iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane (PubChem CID 166576336) has the molecular formula C44H35GeIrN3O2-2 and a molecular weight of 902.61 g/mol. Its IUPAC name is iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane.

Molecular Properties

• Compound Name: iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane
• PubChem CID: 166576336
• Molecular Formula: C44H35GeIrN3O2-2
• Molecular Weight: 902.61 g/mol
• Exact Mass: 904.16
• IUPAC Name: iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane
• SMILES: COc1cc[c-]c(-c2cc(C)c([Ge](C)(C)C)cn2)c1.N#Cc1ccc(-c2ccc3c(c2)oc2c[c-]c(-c4cc5ccccc5cn4)cc23)cc1.[Ir]
• InChI: InChI=1S/C28H15N2O.C16H20GeNO.Ir/c29-16-18-5-7-19(8-6-18)21-9-11-24-25-13-22(10-12-27(25)31-28(24)15-21)26-14-20-3-1-2-4-23(20)17-30-26;1-12-9-16(18-11-15(12)17(2,3)4)13-7-6-8-14(10-13)19-5;/h1-9,11-15,17H;6,8-11H,1-5H3;/q2*-1
• InChIKey: VRIQCBJJJVSRRS-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 71.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.61
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane?

The IUPAC name of iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane (CID 166576336) is iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane.

What is the SMILES notation for iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane?

The canonical SMILES for iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane is COc1cc[c-]c(-c2cc(C)c([Ge](C)(C)C)cn2)c1.N#Cc1ccc(-c2ccc3c(c2)oc2c[c-]c(-c4cc5ccccc5cn4)cc23)cc1.[Ir].

What is the InChIKey of iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane?

The InChIKey is VRIQCBJJJVSRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N2O.C16H20GeNO.Ir/c29-16-18-5-7-19(8-6-18)21-9-11-24-25-13-22(10-12-27(25)31-28(24)15-21)26-14-20-3-1-2-4-23(20)17-30-26;1-12-9-16(18-11-15(12)17(2,3)4)13-7-6-8-14(10-13)19-5;/h1-9,11-15,17H;6,8-11H,1-5H3;/q2*-1;.

What are the key properties of iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane?

iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane has a molecular weight of 902.61 g/mol, XLogP of 10.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane is sourced from PubChem (CID 166576336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).