(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)

C57H54IrN4O6-2 — CID 139253815

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) (PubChem CID 139253815) has the molecular formula C57H54IrN4O6-2 and a molecular weight of 1083.30 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide).

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)
• PubChem CID: 139253815
• Molecular Formula: C57H54IrN4O6-2
• Molecular Weight: 1083.30 g/mol
• Exact Mass: 1083.37
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)
• SMILES: CC(=O)/C=C(/C)O.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.[Ir]
• InChI: InChI=1S/2C26H23N2O2.C5H8O2.Ir/c2*1-29-16-17-30-15-14-28-25-9-5-3-7-21(25)22-18-20(11-13-26(22)28)24-12-10-19-6-2-4-8-23(19)27-24;1-4(6)3-5(2)7;/h2*2-10,12-13,18H,14-17H2,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: QCWWPWITKWBDLT-DVACKJPTSA-N
• XLogP: 11.98
• TPSA: 109.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.30
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) (CID 139253815) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide).

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) is CC(=O)/C=C(/C)O.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.COCCOCCn1c2c[c-]c(-c3ccc4ccccc4n3)cc2c2ccccc21.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)?

The InChIKey is QCWWPWITKWBDLT-DVACKJPTSA-N. The full InChI is InChI=1S/2C26H23N2O2.C5H8O2.Ir/c2*1-29-16-17-30-15-14-28-25-9-5-3-7-21(25)22-18-20(11-13-26(22)28)24-12-10-19-6-2-4-8-23(19)27-24;1-4(6)3-5(2)7;/h2*2-10,12-13,18H,14-17H2,1H3;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-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)?

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) has a molecular weight of 1083.30 g/mol, XLogP of 11.98, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide) is sourced from PubChem (CID 139253815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).