CID 158218828

C163H102F12Ir5N9O4-9 — CID 158218828

IUPAC—
SMILESC.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
InChIInChI=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;;;;;;;
InChIKeyYPSDZIAGMRKGJH-UHFFFAOYSA-N
MW3439.73 g/mol
LogP37.92
Rot. Bonds11

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 NameCID 158218828
PubChem CID158218828
Molecular FormulaC163H102F12Ir5N9O4-9
Molecular Weight3439.73 g/mol
Exact Mass3441.61
IUPAC Name—
SMILESC.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
InChIInChI=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;;;;;;;
InChIKeyYPSDZIAGMRKGJH-UHFFFAOYSA-N
XLogP37.92
TPSA152.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003439.73
LogP ≤ 537.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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).