CID 158838254

C₁₂₂H₁₀₂Ir₄N₁₀O₈-4 — CID 158838254

About CID 158838254

CID 158838254 (PubChem CID 158838254) has the molecular formula C₁₂₂H₁₀₂Ir₄N₁₀O₈-4 and a molecular weight of 2605.09 g/mol.

Molecular Properties

• Compound Name: CID 158838254
• PubChem CID: 158838254
• Molecular Formula: C₁₂₂H₁₀₂Ir₄N₁₀O₈-4
• Molecular Weight: 2605.09 g/mol
• Exact Mass: 2606.64
• IUPAC Name: —
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)C(c2ccccn2)=[C-]c2c1n1c3ccccc3c3cccc2c31.CC1(C)C(c2ccccn2)=[C-]c2c1n1c3ccccc3c3nccc2c31.CC1(C)C(c2nccc3ccccc23)=[C-]c2c1n1c3ccccc3c3cccc2c31.CC1(C)C(c2nccc3ccccc23)=[C-]c2c1n1c3ccccc3c3nccc2c31.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C28H19N2.C27H18N3.C24H17N2.C23H16N3.4C5H8O2.4Ir/c1-28(2)23(25-18-9-4-3-8-17(18)14-15-29-25)16-22-21-12-7-11-20-19-10-5-6-13-24(19)30(26(20)21)27(22)28;1-27(2)21(23-17-8-4-3-7-16(17)11-13-28-23)15-20-18-12-14-29-24-19-9-5-6-10-22(19)30(25(18)24)26(20)27;1-24(2)19(20-11-5-6-13-25-20)14-18-17-10-7-9-16-15-8-3-4-12-21(15)26(22(16)17)23(18)24;1-23(2)17(18-8-5-6-11-24-18)13-16-14-10-12-25-20-15-7-3-4-9-19(15)26(21(14)20)22(16)23;4*1-4(6)3-5(2)7;;;;/h3-15H,1-2H3;3-14H,1-2H3;3-13H,1-2H3;3-12H,1-2H3;4*3,6H,1-2H3;;;;/q4*-1
• InChIKey: IJIASWGFCCJQJY-UHFFFAOYSA-N
• XLogP: 27.65
• TPSA: 244.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2605.09
LogP ≤ 5	27.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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 CID 158838254?

The IUPAC name of CID 158838254 (CID 158838254) is not available.

What is the SMILES notation for CID 158838254?

The canonical SMILES for CID 158838254 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)C(c2ccccn2)=[C-]c2c1n1c3ccccc3c3cccc2c31.CC1(C)C(c2ccccn2)=[C-]c2c1n1c3ccccc3c3nccc2c31.CC1(C)C(c2nccc3ccccc23)=[C-]c2c1n1c3ccccc3c3cccc2c31.CC1(C)C(c2nccc3ccccc23)=[C-]c2c1n1c3ccccc3c3nccc2c31.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 158838254?

The InChIKey is IJIASWGFCCJQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N2.C27H18N3.C24H17N2.C23H16N3.4C5H8O2.4Ir/c1-28(2)23(25-18-9-4-3-8-17(18)14-15-29-25)16-22-21-12-7-11-20-19-10-5-6-13-24(19)30(26(20)21)27(22)28;1-27(2)21(23-17-8-4-3-7-16(17)11-13-28-23)15-20-18-12-14-29-24-19-9-5-6-10-22(19)30(25(18)24)26(20)27;1-24(2)19(20-11-5-6-13-25-20)14-18-17-10-7-9-16-15-8-3-4-12-21(15)26(22(16)17)23(18)24;1-23(2)17(18-8-5-6-11-24-18)13-16-14-10-12-25-20-15-7-3-4-9-19(15)26(21(14)20)22(16)23;4*1-4(6)3-5(2)7;;;;/h3-15H,1-2H3;3-14H,1-2H3;3-13H,1-2H3;3-12H,1-2H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of CID 158838254?

CID 158838254 has a molecular weight of 2605.09 g/mol, XLogP of 27.65, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158838254 is sourced from PubChem (CID 158838254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158838254 — identifiers, structure, computed properties (public domain)

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