(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide)

C53H42IrN4O2-2 — CID 139253784

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide) (PubChem CID 139253784) 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(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide).

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide)
• PubChem CID: 139253784
• 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(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide)
• SMILES: CC(=O)/C=C(/C)O.Cc1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.Cc1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.[Ir]
• InChI: InChI=1S/2C24H17N2.C5H8O2.Ir/c2*1-17-11-13-22(25-16-17)18-12-14-24-21(15-18)20-9-5-6-10-23(20)26(24)19-7-3-2-4-8-19;1-4(6)3-5(2)7;/h2*2-11,13-16H,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: MGXXRBXNWNABEJ-DVACKJPTSA-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(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide)?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide) (CID 139253784) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide).

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide)?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide) is CC(=O)/C=C(/C)O.Cc1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.Cc1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide)?

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

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(3-(5-methyl-2-pyridinyl)-9-phenyl-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(3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide) is sourced from PubChem (CID 139253784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).