(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)

C61H46IrN4O4-2 — CID 139253804

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide) (PubChem CID 139253804) has the molecular formula C61H46IrN4O4-2 and a molecular weight of 1091.28 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide).

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)
• PubChem CID: 139253804
• Molecular Formula: C61H46IrN4O4-2
• Molecular Weight: 1091.28 g/mol
• Exact Mass: 1091.32
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)
• SMILES: CC(=O)/C=C(/C)O.COc1ccc(-n2c3c[c-]c(-c4nccc5ccccc45)cc3c3ccccc32)cc1.COc1ccc(-n2c3c[c-]c(-c4nccc5ccccc45)cc3c3ccccc32)cc1.[Ir]
• InChI: InChI=1S/2C28H19N2O.C5H8O2.Ir/c2*1-31-22-13-11-21(12-14-22)30-26-9-5-4-8-24(26)25-18-20(10-15-27(25)30)28-23-7-3-2-6-19(23)16-17-29-28;1-4(6)3-5(2)7;/h2*2-9,11-18H,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: YBIZRJYSXUKXBD-DVACKJPTSA-N
• XLogP: 14.65
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.28
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide) (CID 139253804) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide).

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide) is CC(=O)/C=C(/C)O.COc1ccc(-n2c3c[c-]c(-c4nccc5ccccc45)cc3c3ccccc32)cc1.COc1ccc(-n2c3c[c-]c(-c4nccc5ccccc45)cc3c3ccccc32)cc1.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)?

The InChIKey is YBIZRJYSXUKXBD-DVACKJPTSA-N. The full InChI is InChI=1S/2C28H19N2O.C5H8O2.Ir/c2*1-31-22-13-11-21(12-14-22)30-26-9-5-4-8-24(26)25-18-20(10-15-27(25)30)28-23-7-3-2-6-19(23)16-17-29-28;1-4(6)3-5(2)7;/h2*2-9,11-18H,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)?

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide) has a molecular weight of 1091.28 g/mol, XLogP of 14.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide) is sourced from PubChem (CID 139253804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).