carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C53H57Ir2N4O-2 — CID 163691018

About carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 163691018) has the molecular formula C53H57Ir2N4O-2 and a molecular weight of 1163.58 g/mol. Its IUPAC name is carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 163691018
• Molecular Formula: C53H57Ir2N4O-2
• Molecular Weight: 1163.58 g/mol
• Exact Mass: 1164.46
• IUPAC Name: carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[CH3-].[CH3-].[Ir+3].[Ir]
• InChI: InChI=1S/C17H11N2O.2C17H20N.2CH3.2Ir/c1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;2*1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;;;;/h2-5,7-10H,1H3;2*5-8,10,12H,11H2,1-4H3;2*1H3;;/q5*-1;;+3/i1D3;2*1D3,11D2
• InChIKey: CPTQBLAXRGPRNM-SOHFGJNASA-N
• XLogP: 13.94
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.58
LogP ≤ 5	13.94
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 carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 163691018) is carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.[CH3-].[CH3-].[Ir+3].[Ir].

What is the InChIKey of carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is CPTQBLAXRGPRNM-SOHFGJNASA-N. The full InChI is InChI=1S/C17H11N2O.2C17H20N.2CH3.2Ir/c1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;2*1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;;;;/h2-5,7-10H,1H3;2*5-8,10,12H,11H2,1-4H3;2*1H3;;/q5*-1;;+3/i1D3;2*1D3,11D2;;;;.

What are the key properties of carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 1163.58 g/mol, XLogP of 13.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 163691018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).