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

C32H34IrNO3Si- — CID 166018588

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

(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane (PubChem CID 166018588) has the molecular formula C32H34IrNO3Si- and a molecular weight of 700.93 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane
• PubChem CID: 166018588
• Molecular Formula: C32H34IrNO3Si-
• Molecular Weight: 700.93 g/mol
• Exact Mass: 701.19
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane
• SMILES: CC(=O)/C=C(/C)O.CC(C)c1cc(-c2nccc3c2oc2c([Si](C)(C)C)cccc23)[c-]c2ccccc12.[Ir]
• InChI: InChI=1S/C27H26NOSi.C5H8O2.Ir/c1-17(2)23-16-19(15-18-9-6-7-10-20(18)23)25-27-22(13-14-28-25)21-11-8-12-24(26(21)29-27)30(3,4)5;1-4(6)3-5(2)7;/h6-14,16-17H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: HPKKCGNTVNBLAM-LWFKIUJUSA-N
• XLogP: 8.30
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.93
LogP ≤ 5	8.30
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 (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane (CID 166018588) is (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane.

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

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

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

The InChIKey is HPKKCGNTVNBLAM-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H26NOSi.C5H8O2.Ir/c1-17(2)23-16-19(15-18-9-6-7-10-20(18)23)25-27-22(13-14-28-25)21-11-8-12-24(26(21)29-27)30(3,4)5;1-4(6)3-5(2)7;/h6-14,16-17H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

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

(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane has a molecular weight of 700.93 g/mol, XLogP of 8.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]silane is sourced from PubChem (CID 166018588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).