[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium

C33H36IrNO3Si- — CID 166018448

About [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium

[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 166018448) has the molecular formula C33H36IrNO3Si- and a molecular weight of 714.96 g/mol. Its IUPAC name is [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 166018448
• Molecular Formula: C33H36IrNO3Si-
• Molecular Weight: 714.96 g/mol
• Exact Mass: 715.21
• IUPAC Name: [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2nccc3c2oc2c([Si](C)(C)C)cccc23)[c-]c2ccccc12.[Ir]
• InChI: InChI=1S/C28H28NOSi.C5H8O2.Ir/c1-28(2,3)23-17-19(16-18-10-7-8-11-20(18)23)25-27-22(14-15-29-25)21-12-9-13-24(26(21)30-27)31(4,5)6;1-4(6)3-5(2)7;/h7-15,17H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: FDSIDUZFCADEFP-LWFKIUJUSA-N
• XLogP: 8.48
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.96
LogP ≤ 5	8.48
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 166018448) is [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC(C)(C)c1cc(-c2nccc3c2oc2c([Si](C)(C)C)cccc23)[c-]c2ccccc12.[Ir].

What is the InChIKey of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is FDSIDUZFCADEFP-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H28NOSi.C5H8O2.Ir/c1-28(2,3)23-17-19(16-18-10-7-8-11-20(18)23)25-27-22(14-15-29-25)21-12-9-13-24(26(21)30-27)31(4,5)6;1-4(6)3-5(2)7;/h7-15,17H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium?

[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 714.96 g/mol, XLogP of 8.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 166018448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).