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

C63H46IrN4O2-2 — CID 59546719

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

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]carbazole) (PubChem CID 59546719) has the molecular formula C63H46IrN4O2-2 and a molecular weight of 1083.30 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]carbazole).

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]carbazole)
• PubChem CID: 59546719
• Molecular Formula: C63H46IrN4O2-2
• Molecular Weight: 1083.30 g/mol
• Exact Mass: 1083.33
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]carbazole)
• SMILES: CC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc(-n2c3ccccc3c3ccccc32)ccn1.[c-]1ccc(-c2ccccc2)cc1-c1cc(-n2c3ccccc3c3ccccc32)ccn1
• InChI: InChI=1S/2C29H19N2.C5H8O2.Ir/c2*1-2-9-21(10-3-1)22-11-8-12-23(19-22)27-20-24(17-18-30-27)31-28-15-6-4-13-25(28)26-14-5-7-16-29(26)31;1-4(6)3-5(2)7;/h2*1-11,13-20H;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: GGKWLHRDYSHKBB-DVACKJPTSA-N
• XLogP: 15.66
• TPSA: 72.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.30
LogP ≤ 5	15.66
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-[2-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]carbazole)?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]carbazole) (CID 59546719) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]carbazole).

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

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]carbazole) is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc(-n2c3ccccc3c3ccccc32)ccn1.[c-]1ccc(-c2ccccc2)cc1-c1cc(-n2c3ccccc3c3ccccc32)ccn1.

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

The InChIKey is GGKWLHRDYSHKBB-DVACKJPTSA-N. The full InChI is InChI=1S/2C29H19N2.C5H8O2.Ir/c2*1-2-9-21(10-3-1)22-11-8-12-23(19-22)27-20-24(17-18-30-27)31-28-15-6-4-13-25(28)26-14-5-7-16-29(26)31;1-4(6)3-5(2)7;/h2*1-11,13-20H;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-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]carbazole)?

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]carbazole) has a molecular weight of 1083.30 g/mol, XLogP of 15.66, 7 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-[2-(3-phenylbenzene-6-id-1-yl)-4-pyridinyl]carbazole) is sourced from PubChem (CID 59546719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).