3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

C44H40GeIrN2-2 — CID 162707252

About 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane

3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (PubChem CID 162707252) has the molecular formula C44H40GeIrN2-2 and a molecular weight of 867.68 g/mol. Its IUPAC name is 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.

Molecular Properties

• Compound Name: 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
• PubChem CID: 162707252
• Molecular Formula: C44H40GeIrN2-2
• Molecular Weight: 867.68 g/mol
• Exact Mass: 869.24
• IUPAC Name: 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(-c3ccccc3)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc3ccccc3cn2)cc1Cc1ccccc1.[Ir]
• InChI: InChI=1S/C23H18N.C21H22GeN.Ir/c1-17-11-12-20(14-22(17)13-18-7-3-2-4-8-18)23-15-19-9-5-6-10-21(19)16-24-23;1-16-10-12-18(13-11-16)21-14-19(17-8-6-5-7-9-17)20(15-23-21)22(2,3)4;/h2-11,14-16H,13H2,1H3;5-12,14-15H,1-4H3;/q2*-1;/i2*1D3
• InChIKey: HUTQZJYAHKPORZ-CKFJQVKPSA-N
• XLogP: 10.67
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.68
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The IUPAC name of 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane (CID 162707252) is 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane.

What is the SMILES notation for 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The canonical SMILES for 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is [2H]C([2H])([2H])c1c[c-]c(-c2cc(-c3ccccc3)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2cc3ccccc3cn2)cc1Cc1ccccc1.[Ir].

What is the InChIKey of 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

The InChIKey is HUTQZJYAHKPORZ-CKFJQVKPSA-N. The full InChI is InChI=1S/C23H18N.C21H22GeN.Ir/c1-17-11-12-20(14-22(17)13-18-7-3-2-4-8-18)23-15-19-9-5-6-10-21(19)16-24-23;1-16-10-12-18(13-11-16)21-14-19(17-8-6-5-7-9-17)20(15-23-21)22(2,3)4;/h2-11,14-16H,13H2,1H3;5-12,14-15H,1-4H3;/q2*-1;/i2*1D3;.

What are the key properties of 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane?

3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane has a molecular weight of 867.68 g/mol, XLogP of 10.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane is sourced from PubChem (CID 162707252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).