CID 158073310

C123H93Ir5N10O13S2-5 — CID 158073310

About CID 158073310

CID 158073310 (PubChem CID 158073310) has the molecular formula C123H93Ir5N10O13S2-5 and a molecular weight of 2944.37 g/mol.

Molecular Properties

• Compound Name: CID 158073310
• PubChem CID: 158073310
• Molecular Formula: C123H93Ir5N10O13S2-5
• Molecular Weight: 2944.37 g/mol
• Exact Mass: 2946.45
• 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.CC(=O)C=C(C)O.Cc1c[c-]c2c(c1)Sc1cccc3c4cccnc4n-2c13.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-n1c3ncc4ccccc4c3c3cccc(c31)O2.[c-]1cccc2c1-n1c3ncccc3c3c4ccccc4cc(c31)O2.[c-]1cccc2c1-n1c3ncccc3c3cc4ccccc4c(c31)O2.[c-]1cccc2c1-n1c3ncccc3c3cccc(c31)S2
• InChI: InChI=1S/3C21H11N2O.C18H11N2S.C17H9N2S.5C5H8O2.5Ir/c1-2-7-14-13(6-1)12-16-15-8-5-11-22-21(15)23-17-9-3-4-10-18(17)24-20(14)19(16)23;1-2-7-14-13(6-1)12-18-20-19(14)15-8-5-11-22-21(15)23(20)16-9-3-4-10-17(16)24-18;1-2-7-14-13(6-1)12-22-21-19(14)15-8-5-11-18-20(15)23(21)16-9-3-4-10-17(16)24-18;1-11-7-8-14-16(10-11)21-15-6-2-4-12-13-5-3-9-19-18(13)20(14)17(12)15;1-2-8-14-13(7-1)19-16-11(5-3-9-15(16)20-14)12-6-4-10-18-17(12)19;5*1-4(6)3-5(2)7;;;;;/h3*1-8,10-12H;2-7,9-10H,1H3;1-6,8-10H;5*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: DTYJOYFBCMCABY-UHFFFAOYSA-N
• XLogP: 30.08
• TPSA: 303.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 5
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2944.37
LogP ≤ 5	30.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

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 158073310?

The IUPAC name of CID 158073310 (CID 158073310) is not available.

What is the SMILES notation for CID 158073310?

The canonical SMILES for CID 158073310 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.CC(=O)C=C(C)O.Cc1c[c-]c2c(c1)Sc1cccc3c4cccnc4n-2c13.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1-n1c3ncc4ccccc4c3c3cccc(c31)O2.[c-]1cccc2c1-n1c3ncccc3c3c4ccccc4cc(c31)O2.[c-]1cccc2c1-n1c3ncccc3c3cc4ccccc4c(c31)O2.[c-]1cccc2c1-n1c3ncccc3c3cccc(c31)S2.

What is the InChIKey of CID 158073310?

The InChIKey is DTYJOYFBCMCABY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H11N2O.C18H11N2S.C17H9N2S.5C5H8O2.5Ir/c1-2-7-14-13(6-1)12-16-15-8-5-11-22-21(15)23-17-9-3-4-10-18(17)24-20(14)19(16)23;1-2-7-14-13(6-1)12-18-20-19(14)15-8-5-11-22-21(15)23(20)16-9-3-4-10-17(16)24-18;1-2-7-14-13(6-1)12-22-21-19(14)15-8-5-11-18-20(15)23(21)16-9-3-4-10-17(16)24-18;1-11-7-8-14-16(10-11)21-15-6-2-4-12-13-5-3-9-19-18(13)20(14)17(12)15;1-2-8-14-13(7-1)19-16-11(5-3-9-15(16)20-14)12-6-4-10-18-17(12)19;5*1-4(6)3-5(2)7;;;;;/h3*1-8,10-12H;2-7,9-10H,1H3;1-6,8-10H;5*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of CID 158073310?

CID 158073310 has a molecular weight of 2944.37 g/mol, XLogP of 30.08, 5 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158073310 is sourced from PubChem (CID 158073310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).