(Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine

C34H30IrNO2S- — CID 171460295

About (Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 171460295) has the molecular formula C34H30IrNO2S- and a molecular weight of 708.90 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 171460295
• Molecular Formula: C34H30IrNO2S-
• Molecular Weight: 708.90 g/mol
• Exact Mass: 709.16
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
• SMILES: CC(=O)/C=C(/C)O.Cc1cccc2c1sc1c(-c3[c-]c4ccc5ccccc5c4c(C(C)C)c3)nccc12.[Ir]
• InChI: InChI=1S/C29H22NS.C5H8O2.Ir/c1-17(2)25-16-21(15-20-12-11-19-8-4-5-9-22(19)26(20)25)27-29-24(13-14-30-27)23-10-6-7-18(3)28(23)31-29;1-4(6)3-5(2)7;/h4-14,16-17H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: DXXYHIVHUDKYIC-LWFKIUJUSA-N
• XLogP: 9.69
• TPSA: 50.19 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	708.90
LogP ≤ 5	9.69
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine (CID 171460295) is (Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine is CC(=O)/C=C(/C)O.Cc1cccc2c1sc1c(-c3[c-]c4ccc5ccccc5c4c(C(C)C)c3)nccc12.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is DXXYHIVHUDKYIC-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H22NS.C5H8O2.Ir/c1-17(2)25-16-21(15-20-12-11-19-8-4-5-9-22(19)26(20)25)27-29-24(13-14-30-27)23-10-6-7-18(3)28(23)31-29;1-4(6)3-5(2)7;/h4-14,16-17H,1-3H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine?

(Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 708.90 g/mol, XLogP of 9.69, 3 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;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 171460295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).