(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)

C53H42IrN4O2-2 — CID 139253781

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide) (PubChem CID 139253781) has the molecular formula C53H42IrN4O2-2 and a molecular weight of 959.16 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide).

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)
• PubChem CID: 139253781
• Molecular Formula: C53H42IrN4O2-2
• Molecular Weight: 959.16 g/mol
• Exact Mass: 959.29
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)
• SMILES: CC(=O)/C=C(/C)O.Cc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.Cc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.[Ir]
• InChI: InChI=1S/2C24H17N2.C5H8O2.Ir/c2*1-17-9-12-19(13-10-17)26-23-8-3-2-6-20(23)21-16-18(11-14-24(21)26)22-7-4-5-15-25-22;1-4(6)3-5(2)7;/h2*2-10,12-16H,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3+
• InChIKey: HTQOHNPHQPFVQR-NKZKMTPJSA-N
• XLogP: 12.94
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.16
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide) (CID 139253781) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide).

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

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide) is CC(=O)/C=C(/C)O.Cc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.Cc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.[Ir].

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

The InChIKey is HTQOHNPHQPFVQR-NKZKMTPJSA-N. The full InChI is InChI=1S/2C24H17N2.C5H8O2.Ir/c2*1-17-9-12-19(13-10-17)26-23-8-3-2-6-20(23)21-16-18(11-14-24(21)26)22-7-4-5-15-25-22;1-4(6)3-5(2)7;/h2*2-10,12-16H,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(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide)?

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide) has a molecular weight of 959.16 g/mol, XLogP of 12.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-(4-methylphenyl)-3-pyridin-2-yl-2H-carbazol-2-ide) is sourced from PubChem (CID 139253781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).