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

C31H39IrN5O2-2 — CID 153419154

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

(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide (PubChem CID 153419154) has the molecular formula C31H39IrN5O2-2 and a molecular weight of 705.90 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide
• PubChem CID: 153419154
• Molecular Formula: C31H39IrN5O2-2
• Molecular Weight: 705.90 g/mol
• Exact Mass: 706.27
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide
• SMILES: CC(=O)/C=C(/C)O.CC(C)(C[N-]Cc1ccccn1)c1cccc(-c2[n-]nc3c2C2CCC3(C)C2(C)C)n1.[Ir]
• InChI: InChI=1S/C26H31N5.C5H8O2.Ir/c1-24(2,16-27-15-17-9-6-7-14-28-17)20-11-8-10-19(29-20)22-21-18-12-13-26(5,25(18,3)4)23(21)31-30-22;1-4(6)3-5(2)7;/h6-11,14,18H,12-13,15-16H2,1-5H3;3,6H,1-2H3;/q-2;;/b;4-3-
• InChIKey: SWOAIHDNPOQWPO-LWFKIUJUSA-N
• XLogP: 6.56
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.90
LogP ≤ 5	6.56
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide (CID 153419154) is (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide.

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

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide is CC(=O)/C=C(/C)O.CC(C)(C[N-]Cc1ccccn1)c1cccc(-c2[n-]nc3c2C2CCC3(C)C2(C)C)n1.[Ir].

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

The InChIKey is SWOAIHDNPOQWPO-LWFKIUJUSA-N. The full InChI is InChI=1S/C26H31N5.C5H8O2.Ir/c1-24(2,16-27-15-17-9-6-7-14-28-17)20-11-8-10-19(29-20)22-21-18-12-13-26(5,25(18,3)4)23(21)31-30-22;1-4(6)3-5(2)7;/h6-11,14,18H,12-13,15-16H2,1-5H3;3,6H,1-2H3;/q-2;;/b;4-3-;.

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

(Z)-4-hydroxypent-3-en-2-one;iridium;[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide has a molecular weight of 705.90 g/mol, XLogP of 6.56, 7 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;[2-methyl-2-[6-(1,10,10-trimethyl-3-aza-4-azanidatricyclo[5.2.1.02,6]deca-2,5-dien-5-yl)-2-pyridinyl]propyl]-(pyridin-2-ylmethyl)azanide is sourced from PubChem (CID 153419154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).