(Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine

C27H30IrNO4- — CID 59661644

About (Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine (PubChem CID 59661644) has the molecular formula C27H30IrNO4- and a molecular weight of 624.76 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 59661644
• Molecular Formula: C27H30IrNO4-
• Molecular Weight: 624.76 g/mol
• Exact Mass: 625.18
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
• SMILES: CC(=O)/C=C(/C)O.COc1ccnc(-c2[c-]cc(OC)cc2-c2c(C)cc(C)cc2C)c1.[Ir]
• InChI: InChI=1S/C22H22NO2.C5H8O2.Ir/c1-14-10-15(2)22(16(3)11-14)20-12-17(24-4)6-7-19(20)21-13-18(25-5)8-9-23-21;1-4(6)3-5(2)7;/h6,8-13H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: RDOWCCPBFSXBLR-LWFKIUJUSA-N
• XLogP: 6.19
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.76
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine (CID 59661644) is (Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine is CC(=O)/C=C(/C)O.COc1ccnc(-c2[c-]cc(OC)cc2-c2c(C)cc(C)cc2C)c1.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine?

The InChIKey is RDOWCCPBFSXBLR-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H22NO2.C5H8O2.Ir/c1-14-10-15(2)22(16(3)11-14)20-12-17(24-4)6-7-19(20)21-13-18(25-5)8-9-23-21;1-4(6)3-5(2)7;/h6,8-13H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine?

(Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine has a molecular weight of 624.76 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 59661644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).