3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C39H45IrN2O2S- — CID 171741584

About 3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 171741584) has the molecular formula C39H45IrN2O2S- and a molecular weight of 798.08 g/mol. Its IUPAC name is 3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 171741584
• Molecular Formula: C39H45IrN2O2S-
• Molecular Weight: 798.08 g/mol
• Exact Mass: 798.28
• IUPAC Name: 3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2cc(-c3csc4cccnc34)ccn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C26H21N2S.C13H24O2.Ir/c1-26(2,3)22-14-19(13-17-7-4-5-8-20(17)22)23-15-18(10-12-27-23)21-16-29-24-9-6-11-28-25(21)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-16H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: GLAPTJLQGDBINR-DZTQYQPZSA-N
• XLogP: 11.14
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.08
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 171741584) is 3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

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

The canonical SMILES for 3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2cc(-c3csc4cccnc34)ccn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

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

The InChIKey is GLAPTJLQGDBINR-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H21N2S.C13H24O2.Ir/c1-26(2,3)22-14-19(13-17-7-4-5-8-20(17)22)23-15-18(10-12-27-23)21-16-29-24-9-6-11-28-25(21)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-12,14-16H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

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

3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 798.08 g/mol, XLogP of 11.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-pyridinyl]thieno[3,2-b]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 171741584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).