CID 157383308

C147H133F7Ir7N9O10Pt-7 — CID 157383308

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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H48N2O2.C17H12N.C16H8F2N.C15H10N.C12H9FNO.C11H6F2N.2C11H7FN.C8H10O3.2C5H8O2.7Ir.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;1-2-7-14(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;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;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;1-9,11-13H;1-4,6-9H;1-7,9-11H;1,3-7,15H,8H2;1-4,6-7H;2*1-4,6-8H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;;;/q;7*-1;;;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;;;
InChIKeyFUPFARHIMIRJMK-XNAPGEFKSA-N
MW3859.32 g/mol
LogP35.44
Rot. Bonds15

About CID 157383308

CID 157383308 (PubChem CID 157383308) has the molecular formula C147H133F7Ir7N9O10Pt-7 and a molecular weight of 3859.32 g/mol.

Molecular Properties

Compound NameCID 157383308
PubChem CID157383308
Molecular FormulaC147H133F7Ir7N9O10Pt-7
Molecular Weight3859.32 g/mol
Exact Mass3862.72
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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H48N2O2.C17H12N.C16H8F2N.C15H10N.C12H9FNO.C11H6F2N.2C11H7FN.C8H10O3.2C5H8O2.7Ir.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;1-2-7-14(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;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;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;1-9,11-13H;1-4,6-9H;1-7,9-11H;1,3-7,15H,8H2;1-4,6-7H;2*1-4,6-8H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;;;/q;7*-1;;;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;;;
InChIKeyFUPFARHIMIRJMK-XNAPGEFKSA-N
XLogP35.44
TPSA304.61 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003859.32
LogP ≤ 535.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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 157383308 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 157383308?
The IUPAC name of CID 157383308 (CID 157383308) is not available.
What is the SMILES notation for CID 157383308?
The canonical SMILES for CID 157383308 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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.OCc1ccnc(-c2[c-]cc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 157383308?
The InChIKey is FUPFARHIMIRJMK-XNAPGEFKSA-N. The full InChI is InChI=1S/C36H48N2O2.C17H12N.C16H8F2N.C15H10N.C12H9FNO.C11H6F2N.2C11H7FN.C8H10O3.2C5H8O2.7Ir.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;1-2-7-14(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;13-11-3-1-10(2-4-11)12-7-9(8-15)5-6-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;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;1-9,11-13H;1-4,6-9H;1-7,9-11H;1,3-7,15H,8H2;1-4,6-7H;2*1-4,6-8H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;;;;/q;7*-1;;;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 157383308?
CID 157383308 has a molecular weight of 3859.32 g/mol, XLogP of 35.44, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157383308 is sourced from PubChem (CID 157383308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).