CID 157216134

C154H137F2Ir6N9O9Pt-6 — CID 157216134

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].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H48N2O2.C20H13N2.C19H12N.C17H12N.C16H8F2N.C15H10N.C13H8N.C8H10O3.2C5H8O2.6Ir.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;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;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;1-5,7-9H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;;/q;6*-1;;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;
InChIKeyMJEIRAIRKNOSKU-MVLPPXMASA-N
MW3644.22 g/mol
LogP37.87
Rot. Bonds13

About CID 157216134

CID 157216134 (PubChem CID 157216134) has the molecular formula C154H137F2Ir6N9O9Pt-6 and a molecular weight of 3644.22 g/mol.

Molecular Properties

Compound NameCID 157216134
PubChem CID157216134
Molecular FormulaC154H137F2Ir6N9O9Pt-6
Molecular Weight3644.22 g/mol
Exact Mass3646.80
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].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H48N2O2.C20H13N2.C19H12N.C17H12N.C16H8F2N.C15H10N.C13H8N.C8H10O3.2C5H8O2.6Ir.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;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;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;1-5,7-9H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;;/q;6*-1;;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;
InChIKeyMJEIRAIRKNOSKU-MVLPPXMASA-N
XLogP37.87
TPSA284.38 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003644.22
LogP ≤ 537.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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'}

Analyze CID 157216134 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157216134?
The IUPAC name of CID 157216134 (CID 157216134) is not available.
What is the SMILES notation for CID 157216134?
The canonical SMILES for CID 157216134 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].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1cccc2ccc3cccnc3c12.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 157216134?
The InChIKey is MJEIRAIRKNOSKU-MVLPPXMASA-N. The full InChI is InChI=1S/C36H48N2O2.C20H13N2.C19H12N.C17H12N.C16H8F2N.C15H10N.C13H8N.C8H10O3.2C5H8O2.6Ir.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;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;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;1-5,7-9H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;;/q;6*-1;;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;.
What are the key properties of CID 157216134?
CID 157216134 has a molecular weight of 3644.22 g/mol, XLogP of 37.87, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157216134 is sourced from PubChem (CID 157216134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).