4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C34H46IrNO3- — CID 170518831

About 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 170518831) has the molecular formula C34H46IrNO3- and a molecular weight of 708.96 g/mol. Its IUPAC name is 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 170518831
• Molecular Formula: C34H46IrNO3-
• Molecular Weight: 708.96 g/mol
• Exact Mass: 709.31
• IUPAC Name: 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1ccnc(-c2[c-]ccc3c4c(oc23)CCCC4)c1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C21H22NO.C13H24O2.Ir/c1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6,8,11-13H,4-5,7,10H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: PVFKFAFDXYWFPW-DZTQYQPZSA-N
• XLogP: 9.34
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.96
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 170518831) is 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1ccnc(-c2[c-]ccc3c4c(oc23)CCCC4)c1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is PVFKFAFDXYWFPW-DZTQYQPZSA-N. The full InChI is InChI=1S/C21H22NO.C13H24O2.Ir/c1-21(2,3)14-11-12-22-18(13-14)17-9-6-8-16-15-7-4-5-10-19(15)23-20(16)17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6,8,11-13H,4-5,7,10H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 708.96 g/mol, XLogP of 9.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 170518831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).