4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C39H46IrNO3- — CID 170517259

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 170517259) has the molecular formula C39H46IrNO3- and a molecular weight of 769.02 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 170517259
• Molecular Formula: C39H46IrNO3-
• Molecular Weight: 769.02 g/mol
• Exact Mass: 769.31
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[n+]1c[c-]c(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2oc3ccccc3c21.[Ir]
• InChI: InChI=1S/C26H22NO.C13H24O2.Ir/c1-26(2,3)22-16-18(15-17-9-5-6-10-19(17)22)20-13-14-27(4)24-21-11-7-8-12-23(21)28-25(20)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14,16H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: CTQJAQUTZZDMEX-DZTQYQPZSA-N
• XLogP: 10.00
• TPSA: 54.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.02
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 170517259) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[n+]1c[c-]c(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2oc3ccccc3c21.[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is CTQJAQUTZZDMEX-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H22NO.C13H24O2.Ir/c1-26(2,3)22-16-18(15-17-9-5-6-10-19(17)22)20-13-14-27(4)24-21-11-7-8-12-23(21)28-25(20)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14,16H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 769.02 g/mol, XLogP of 10.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methyl-3H-[1]benzofuro[3,2-b]pyridin-1-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 170517259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).