CID 158801503

C141H129F2Ir5N8O9Pt-5 — CID 158801503

IUPAC—
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H48N2O2.C20H13N2.C19H12N.C17H12N.C16H8F2N.C15H10N.C8H10O3.2C5H8O2.5Ir.Pt/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;;/h13-22,39-40H,1-12H3;1-11,13-14H;1-8,10-13H;1-9,11-13H;1-4,6-9H;1-7,9-11H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;/q;5*-1;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;
InChIKeyNKECOAYFFLITPD-RSBJBPRQSA-N
MW3273.79 g/mol
LogP34.68
Rot. Bonds13

About CID 158801503

CID 158801503 (PubChem CID 158801503) has the molecular formula C141H129F2Ir5N8O9Pt-5 and a molecular weight of 3273.79 g/mol.

Molecular Properties

Compound NameCID 158801503
PubChem CID158801503
Molecular FormulaC141H129F2Ir5N8O9Pt-5
Molecular Weight3273.79 g/mol
Exact Mass3275.77
IUPAC Name—
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H48N2O2.C20H13N2.C19H12N.C17H12N.C16H8F2N.C15H10N.C8H10O3.2C5H8O2.5Ir.Pt/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;;/h13-22,39-40H,1-12H3;1-11,13-14H;1-8,10-13H;1-9,11-13H;1-4,6-9H;1-7,9-11H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;/q;5*-1;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;
InChIKeyNKECOAYFFLITPD-RSBJBPRQSA-N
XLogP34.68
TPSA271.49 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003273.79
LogP ≤ 534.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158801503?
The IUPAC name of CID 158801503 (CID 158801503) is not available.
What is the SMILES notation for CID 158801503?
The canonical SMILES for CID 158801503 is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(/C=N/c2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 158801503?
The InChIKey is NKECOAYFFLITPD-RSBJBPRQSA-N. The full InChI is InChI=1S/C36H48N2O2.C20H13N2.C19H12N.C17H12N.C16H8F2N.C15H10N.C8H10O3.2C5H8O2.5Ir.Pt/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;;/h13-22,39-40H,1-12H3;1-11,13-14H;1-8,10-13H;1-9,11-13H;1-4,6-9H;1-7,9-11H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;/q;5*-1;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;.
What are the key properties of CID 158801503?
CID 158801503 has a molecular weight of 3273.79 g/mol, XLogP of 34.68, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158801503 is sourced from PubChem (CID 158801503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).