CID 157342959

C159H144F6Ir7N9O11Pt-7 — CID 157342959

IUPAC—
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)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.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H48N2O2.C19H12N.C17H12N.C16H8F2N.C15H10N.C11H6F2N.2C11H7FN.C8H10O3.3C5H8O2.7Ir.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;1-2-8-14(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;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;3*1-4(6)3-5(2)7;;;;;;;;/h13-22,39-40H,1-12H3;1-8,10-13H;1-9,11-13H;1-4,6-9H;1-7,9-11H;1-4,6-7H;2*1-4,6-8H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;;;/q;7*-1;;;;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;;;;
InChIKeyXXVGZMJOCLHEEZ-NSNPYJBZSA-N
MW4011.54 g/mol
LogP39.15
Rot. Bonds15

About CID 157342959

CID 157342959 (PubChem CID 157342959) has the molecular formula C159H144F6Ir7N9O11Pt-7 and a molecular weight of 4011.54 g/mol.

Molecular Properties

Compound NameCID 157342959
PubChem CID157342959
Molecular FormulaC159H144F6Ir7N9O11Pt-7
Molecular Weight4011.54 g/mol
Exact Mass4014.80
IUPAC Name—
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)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.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H48N2O2.C19H12N.C17H12N.C16H8F2N.C15H10N.C11H6F2N.2C11H7FN.C8H10O3.3C5H8O2.7Ir.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;1-2-8-14(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;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;3*1-4(6)3-5(2)7;;;;;;;;/h13-22,39-40H,1-12H3;1-8,10-13H;1-9,11-13H;1-4,6-9H;1-7,9-11H;1-4,6-7H;2*1-4,6-8H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;;;/q;7*-1;;;;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;;;;
InChIKeyXXVGZMJOCLHEEZ-NSNPYJBZSA-N
XLogP39.15
TPSA321.68 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004011.54
LogP ≤ 539.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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 157342959?
The IUPAC name of CID 157342959 (CID 157342959) is not available.
What is the SMILES notation for CID 157342959?
The canonical SMILES for CID 157342959 is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)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.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 157342959?
The InChIKey is XXVGZMJOCLHEEZ-NSNPYJBZSA-N. The full InChI is InChI=1S/C36H48N2O2.C19H12N.C17H12N.C16H8F2N.C15H10N.C11H6F2N.2C11H7FN.C8H10O3.3C5H8O2.7Ir.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;1-2-8-14(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;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;3*1-4(6)3-5(2)7;;;;;;;;/h13-22,39-40H,1-12H3;1-8,10-13H;1-9,11-13H;1-4,6-9H;1-7,9-11H;1-4,6-7H;2*1-4,6-8H;10H,2-4H2,1H3;3*3,6H,1-2H3;;;;;;;;/q;7*-1;;;;;;;;;;;;/b37-21+,38-22+;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 157342959?
CID 157342959 has a molecular weight of 4011.54 g/mol, XLogP of 39.15, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157342959 is sourced from PubChem (CID 157342959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).