(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole)

C53H42IrN4O4-2 — CID 59546732

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole) (PubChem CID 59546732) has the molecular formula C53H42IrN4O4-2 and a molecular weight of 991.16 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole).

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole)
• PubChem CID: 59546732
• Molecular Formula: C53H42IrN4O4-2
• Molecular Weight: 991.16 g/mol
• Exact Mass: 991.28
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole)
• SMILES: CC(=O)/C=C(/C)O.COc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)cc1.COc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)cc1.[Ir]
• InChI: InChI=1S/2C24H17N2O.C5H8O2.Ir/c2*1-27-19-12-10-17(11-13-19)22-16-18(14-15-25-22)26-23-8-4-2-6-20(23)21-7-3-5-9-24(21)26;1-4(6)3-5(2)7;/h2*2-10,12-16H,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: LTKQBDKFVGBTIL-DVACKJPTSA-N
• XLogP: 12.34
• TPSA: 91.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.16
LogP ≤ 5	12.34
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(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole)?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole) (CID 59546732) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole).

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole)?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole) is CC(=O)/C=C(/C)O.COc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)cc1.COc1c[c-]c(-c2cc(-n3c4ccccc4c4ccccc43)ccn2)cc1.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole)?

The InChIKey is LTKQBDKFVGBTIL-DVACKJPTSA-N. The full InChI is InChI=1S/2C24H17N2O.C5H8O2.Ir/c2*1-27-19-12-10-17(11-13-19)22-16-18(14-15-25-22)26-23-8-4-2-6-20(23)21-7-3-5-9-24(21)26;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-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole)?

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole) has a molecular weight of 991.16 g/mol, XLogP of 12.34, 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(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole) is sourced from PubChem (CID 59546732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).