CID 159198567

C75H76F2Ir2N4O5Pt-2 — CID 159198567

IUPAC—
SMILESCC(=O)C1=C(O)CCCC1=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].[Pt].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H48N2O2.C16H8F2N.C15H10N.C8H10O3.2Ir.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;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;;;/h13-22,39-40H,1-12H3;1-4,6-9H;1-7,9-11H;10H,2-4H2,1H3;;;/q;2*-1;;;;/b37-21+,38-22+;;;;;;
InChIKeyLDSXYDGTMWUSPT-COCZFZMYSA-N
MW1730.96 g/mol
LogP18.78
Rot. Bonds6

About CID 159198567

CID 159198567 (PubChem CID 159198567) has the molecular formula C75H76F2Ir2N4O5Pt-2 and a molecular weight of 1730.96 g/mol.

Molecular Properties

Compound NameCID 159198567
PubChem CID159198567
Molecular FormulaC75H76F2Ir2N4O5Pt-2
Molecular Weight1730.96 g/mol
Exact Mass1731.47
IUPAC Name—
SMILESCC(=O)C1=C(O)CCCC1=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].[Pt].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H48N2O2.C16H8F2N.C15H10N.C8H10O3.2Ir.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;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;;;/h13-22,39-40H,1-12H3;1-4,6-9H;1-7,9-11H;10H,2-4H2,1H3;;;/q;2*-1;;;;/b37-21+,38-22+;;;;;;
InChIKeyLDSXYDGTMWUSPT-COCZFZMYSA-N
XLogP18.78
TPSA145.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001730.96
LogP ≤ 518.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_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 159198567?
The IUPAC name of CID 159198567 (CID 159198567) is not available.
What is the SMILES notation for CID 159198567?
The canonical SMILES for CID 159198567 is CC(=O)C1=C(O)CCCC1=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].[Pt].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 159198567?
The InChIKey is LDSXYDGTMWUSPT-COCZFZMYSA-N. The full InChI is InChI=1S/C36H48N2O2.C16H8F2N.C15H10N.C8H10O3.2Ir.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;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;;;/h13-22,39-40H,1-12H3;1-4,6-9H;1-7,9-11H;10H,2-4H2,1H3;;;/q;2*-1;;;;/b37-21+,38-22+;;;;;;.
What are the key properties of CID 159198567?
CID 159198567 has a molecular weight of 1730.96 g/mol, XLogP of 18.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159198567 is sourced from PubChem (CID 159198567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).