[4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine

C41H42IrN2OSi-2 — CID 164797092

About [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine

[4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine (PubChem CID 164797092) has the molecular formula C41H42IrN2OSi-2 and a molecular weight of 799.10 g/mol. Its IUPAC name is [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine.

Molecular Properties

• Compound Name: [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine
• PubChem CID: 164797092
• Molecular Formula: C41H42IrN2OSi-2
• Molecular Weight: 799.10 g/mol
• Exact Mass: 799.27
• IUPAC Name: [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine
• SMILES: CC1(C)C2CCC1C(c1ccnc(-c3[c-]cc([Si](C)(C)C)c4c3oc3ccccc34)c1)C2.Cc1ccnc(-c2[c-]cccc2)c1.[Ir]
• InChI: InChI=1S/C29H32NOSi.C12H10N.Ir/c1-29(2)19-10-12-23(29)22(17-19)18-14-15-30-24(16-18)20-11-13-26(32(3,4)5)27-21-8-6-7-9-25(21)31-28(20)27;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h6-9,13-16,19,22-23H,10,12,17H2,1-5H3;2-5,7-9H,1H3;/q2*-1
• InChIKey: QWDBXMNGLSVOCM-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.10
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine?

The IUPAC name of [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine (CID 164797092) is [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine.

What is the SMILES notation for [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine?

The canonical SMILES for [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine is CC1(C)C2CCC1C(c1ccnc(-c3[c-]cc([Si](C)(C)C)c4c3oc3ccccc34)c1)C2.Cc1ccnc(-c2[c-]cccc2)c1.[Ir].

What is the InChIKey of [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine?

The InChIKey is QWDBXMNGLSVOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NOSi.C12H10N.Ir/c1-29(2)19-10-12-23(29)22(17-19)18-14-15-30-24(16-18)20-11-13-26(32(3,4)5)27-21-8-6-7-9-25(21)31-28(20)27;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;/h6-9,13-16,19,22-23H,10,12,17H2,1-5H3;2-5,7-9H,1H3;/q2*-1;.

What are the key properties of [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine?

[4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine has a molecular weight of 799.10 g/mol, XLogP of 10.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine is sourced from PubChem (CID 164797092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).