CID 157068803

C₁₂₆H₉₂Ir₄N₄O₉S-4 — CID 157068803

About CID 157068803

CID 157068803 (PubChem CID 157068803) has the molecular formula C₁₂₆H₉₂Ir₄N₄O₉S-4 and a molecular weight of 2607.08 g/mol.

Molecular Properties

• Compound Name: CID 157068803
• PubChem CID: 157068803
• Molecular Formula: C₁₂₆H₉₂Ir₄N₄O₉S-4
• Molecular Weight: 2607.08 g/mol
• Exact Mass: 2608.51
• IUPAC Name: —
• SMILES: CC(=O)C(C)=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1ccc(-c2[c-]ccc3oc4c5ccccc5c5ccccc5c4c23)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1ccc2c(oc3cc4ccc5ccccc5c4cc32)c1-c1ccc2ccccc2n1.[c-]1ccc2sc3cc4c5c(cccc5c3c2c1-c1ccccn1)CC=C4
• InChI: InChI=1S/2C29H16NO.C28H20NO.C24H14NS.C6H10O2.2C5H8O2.4Ir/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-3-8-21-18(6-1)12-13-20-16-28-25(17-24(20)21)22-9-5-10-23(29(22)31-28)27-15-14-19-7-2-4-11-26(19)30-27;1-17(2)18-14-15-24(29-16-18)23-12-7-13-25-26(23)27-21-10-5-3-8-19(21)20-9-4-6-11-22(20)28(27)30-25;1-2-13-25-19(11-1)17-9-5-12-20-23(17)24-18-10-4-7-15-6-3-8-16(22(15)18)14-21(24)26-20;1-4(5(2)7)6(3)8;2*1-4(6)3-5(2)7;;;;/h1-11,13-17H;1-9,11-17H;3-11,13-17H,1-2H3;1-5,7-8,10-14H,6H2;7H,1-3H3;2*3,6H,1-2H3;;;;/q4*-1
• InChIKey: IYLVXSUHEVWENH-UHFFFAOYSA-N
• XLogP: 33.82
• TPSA: 202.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2607.08
LogP ≤ 5	33.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157068803?

The IUPAC name of CID 157068803 (CID 157068803) is not available.

What is the SMILES notation for CID 157068803?

The canonical SMILES for CID 157068803 is CC(=O)C(C)=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1ccc(-c2[c-]ccc3oc4c5ccccc5c5ccccc5c4c23)nc1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2oc3cc4c5ccccc5c5ccccc5c4cc3c2cc1-c1ccccn1.[c-]1ccc2c(oc3cc4ccc5ccccc5c4cc32)c1-c1ccc2ccccc2n1.[c-]1ccc2sc3cc4c5c(cccc5c3c2c1-c1ccccn1)CC=C4.

What is the InChIKey of CID 157068803?

The InChIKey is IYLVXSUHEVWENH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H16NO.C28H20NO.C24H14NS.C6H10O2.2C5H8O2.4Ir/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)24-17-29-26(16-23(21)24)25-15-18(12-13-28(25)31-29)27-11-5-6-14-30-27;1-3-8-21-18(6-1)12-13-20-16-28-25(17-24(20)21)22-9-5-10-23(29(22)31-28)27-15-14-19-7-2-4-11-26(19)30-27;1-17(2)18-14-15-24(29-16-18)23-12-7-13-25-26(23)27-21-10-5-3-8-19(21)20-9-4-6-11-22(20)28(27)30-25;1-2-13-25-19(11-1)17-9-5-12-20-23(17)24-18-10-4-7-15-6-3-8-16(22(15)18)14-21(24)26-20;1-4(5(2)7)6(3)8;2*1-4(6)3-5(2)7;;;;/h1-11,13-17H;1-9,11-17H;3-11,13-17H,1-2H3;1-5,7-8,10-14H,6H2;7H,1-3H3;2*3,6H,1-2H3;;;;/q4*-1;;;;;;;.

What are the key properties of CID 157068803?

CID 157068803 has a molecular weight of 2607.08 g/mol, XLogP of 33.82, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157068803 is sourced from PubChem (CID 157068803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157068803 — identifiers, structure, computed properties (public domain)

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