CID 158218828

C163H102F12Ir5N9O4-9 — CID 158218828

About CID 158218828

CID 158218828 (PubChem CID 158218828) has the molecular formula C163H102F12Ir5N9O4-9 and a molecular weight of 3439.73 g/mol.

Molecular Properties

• Compound Name: CID 158218828
• PubChem CID: 158218828
• Molecular Formula: C163H102F12Ir5N9O4-9
• Molecular Weight: 3439.73 g/mol
• Exact Mass: 3441.61
• IUPAC Name: —
• SMILES: C.C#CC#CCOc1cc2c(cc1OC#CC#CC)-c1cc(OC#CC#CC)c(OC#CC#CC)cc1C21c2ccc[c-]c2-c2nccc3cccc1c23.CCC(C)CC.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C48H24NO4.4C16H8F2N.2C11H6F2N.2C11H8N.C6H14.CH4.5Ir/c1-5-9-15-26-50-42-30-36-37-31-43(51-27-16-10-6-2)45(53-29-18-12-8-4)33-41(37)48(40(36)32-44(42)52-28-17-11-7-3)38-22-14-13-21-35(38)47-46-34(24-25-49-47)20-19-23-39(46)48;4*17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-6(3)5-2;;;;;;/h3,13-14,19-20,22-25,30-33H,28H2,1-2,4H3;4*1-4,6-9H;2*1-4,6-7H;2*1-6,8-9H;6H,4-5H2,1-3H3;1H4;;;;;/q9*-1
• InChIKey: YPSDZIAGMRKGJH-UHFFFAOYSA-N
• XLogP: 37.92
• TPSA: 152.93 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3439.73
LogP ≤ 5	37.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158218828?

The IUPAC name of CID 158218828 (CID 158218828) is not available.

What is the SMILES notation for CID 158218828?

The canonical SMILES for CID 158218828 is C.C#CC#CCOc1cc2c(cc1OC#CC#CC)-c1cc(OC#CC#CC)c(OC#CC#CC)cc1C21c2ccc[c-]c2-c2nccc3cccc1c23.CCC(C)CC.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of CID 158218828?

The InChIKey is YPSDZIAGMRKGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24NO4.4C16H8F2N.2C11H6F2N.2C11H8N.C6H14.CH4.5Ir/c1-5-9-15-26-50-42-30-36-37-31-43(51-27-16-10-6-2)45(53-29-18-12-8-4)33-41(37)48(40(36)32-44(42)52-28-17-11-7-3)38-22-14-13-21-35(38)47-46-34(24-25-49-47)20-19-23-39(46)48;4*17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4-6(3)5-2;;;;;;/h3,13-14,19-20,22-25,30-33H,28H2,1-2,4H3;4*1-4,6-9H;2*1-4,6-7H;2*1-6,8-9H;6H,4-5H2,1-3H3;1H4;;;;;/q9*-1;;;;;;;.

What are the key properties of CID 158218828?

CID 158218828 has a molecular weight of 3439.73 g/mol, XLogP of 37.92, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158218828 is sourced from PubChem (CID 158218828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).