3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C53H52IrN4SSi-2 — CID 156659956

About 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 156659956) has the molecular formula C53H52IrN4SSi-2 and a molecular weight of 999.41 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 156659956
• Molecular Formula: C53H52IrN4SSi-2
• Molecular Weight: 999.41 g/mol
• Exact Mass: 999.34
• IUPAC Name: 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: Cc1c[c-]c(-c2nc3ccncc3n2-c2ccc(-c3ccccc3)cc2C(C)(C)C)c2sc3ccccc3c12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir]
• InChI: InChI=1S/C35H28N3S.C18H24NSi.Ir/c1-22-14-16-26(33-32(22)25-12-8-9-13-31(25)39-33)34-37-28-18-19-36-21-30(28)38(34)29-17-15-24(20-27(29)35(2,3)4)23-10-6-5-7-11-23;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-15,17-21H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2
• InChIKey: JVZFBAOWVYPHJG-YXZWVCJGSA-N
• XLogP: 13.82
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.41
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 156659956) is 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is Cc1c[c-]c(-c2nc3ccncc3n2-c2ccc(-c3ccccc3)cc2C(C)(C)C)c2sc3ccccc3c12.[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C)C(C)C.[Ir].

What is the InChIKey of 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is JVZFBAOWVYPHJG-YXZWVCJGSA-N. The full InChI is InChI=1S/C35H28N3S.C18H24NSi.Ir/c1-22-14-16-26(33-32(22)25-12-8-9-13-31(25)39-33)34-37-28-18-19-36-21-30(28)38(34)29-17-15-24(20-27(29)35(2,3)4)23-10-6-5-7-11-23;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h5-15,17-21H,1-4H3;6-9,12-14H,11H2,1-5H3;/q2*-1;/i;11D2;.

What are the key properties of 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 999.41 g/mol, XLogP of 13.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyl-3H-dibenzothiophen-3-id-4-yl)imidazo[4,5-c]pyridine;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 156659956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).