(Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide

C₂₈H₃₃IrN₅O₃-2 — CID 153419211

About (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide

(Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide (PubChem CID 153419211) has the molecular formula C₂₈H₃₃IrN₅O₃-2 and a molecular weight of 679.82 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide
• PubChem CID: 153419211
• Molecular Formula: C₂₈H₃₃IrN₅O₃-2
• Molecular Weight: 679.82 g/mol
• Exact Mass: 680.22
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide
• SMILES: CC(=O)/C=C(/C)O.CC12CCC(c3c1n[n-]c3-c1cccc(OC[N-]Cc3ccccn3)n1)C2(C)C.[Ir]
• InChI: InChI=1S/C23H25N5O.C5H8O2.Ir/c1-22(2)16-10-11-23(22,3)21-19(16)20(27-28-21)17-8-6-9-18(26-17)29-14-24-13-15-7-4-5-12-25-15;1-4(6)3-5(2)7;/h4-9,12,16H,10-11,13-14H2,1-3H3;3,6H,1-2H3;/q-2;;/b;4-3-
• InChIKey: WAWDPSZJSDWSMR-LWFKIUJUSA-N
• XLogP: 5.62
• TPSA: 113.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	5.62
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': 'Aliphatic_long_chain', '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;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide (CID 153419211) is (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide is CC(=O)/C=C(/C)O.CC12CCC(c3c1n[n-]c3-c1cccc(OC[N-]Cc3ccccn3)n1)C2(C)C.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide?

The InChIKey is WAWDPSZJSDWSMR-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H25N5O.C5H8O2.Ir/c1-22(2)16-10-11-23(22,3)21-19(16)20(27-28-21)17-8-6-9-18(26-17)29-14-24-13-15-7-4-5-12-25-15;1-4(6)3-5(2)7;/h4-9,12,16H,10-11,13-14H2,1-3H3;3,6H,1-2H3;/q-2;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide?

(Z)-4-hydroxypent-3-en-2-one;iridium;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide has a molecular weight of 679.82 g/mol, XLogP of 5.62, 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;pyridin-2-ylmethyl-[[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]oxymethyl]azanide is sourced from PubChem (CID 153419211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153419211 — identifiers, structure, computed properties (public domain)

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