CID 159739053

C124H105BBrCl2N14O8P4Pd — CID 159739053

IUPAC—
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2ccc(Cl)cc2)n1.Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(Br)n1.O[B]Oc1ccc(Cl)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22ClN7O3.C20H18BrN7O3.4C18H15P.C6H5BClO2.Pd/c1-16-29-24-23(25(36)34(26(37)32(24)2)14-19-6-3-4-13-28-19)33(16)15-22(35)31-21-8-5-7-20(30-21)17-9-11-18(27)12-10-17;1-12-23-18-17(27(12)11-16(29)25-15-8-5-7-14(21)24-15)19(30)28(20(31)26(18)2)10-13-6-3-4-9-22-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-5-1-3-6(4-2-5)10-7-9;/h3-13H,14-15H2,1-2H3,(H,30,31,35);3-9H,10-11H2,1-2H3,(H,24,25,29);4*1-15H;1-4,9H;
InChIKeyWEJZVNOCZJXJDL-UHFFFAOYSA-N
MW2311.23 g/mol
LogP19.47
Rot. Bonds25

About CID 159739053

CID 159739053 (PubChem CID 159739053) has the molecular formula C124H105BBrCl2N14O8P4Pd and a molecular weight of 2311.23 g/mol.

Molecular Properties

Compound NameCID 159739053
PubChem CID159739053
Molecular FormulaC124H105BBrCl2N14O8P4Pd
Molecular Weight2311.23 g/mol
Exact Mass2307.49
IUPAC Name—
SMILESCc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2ccc(Cl)cc2)n1.Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(Br)n1.O[B]Oc1ccc(Cl)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H22ClN7O3.C20H18BrN7O3.4C18H15P.C6H5BClO2.Pd/c1-16-29-24-23(25(36)34(26(37)32(24)2)14-19-6-3-4-13-28-19)33(16)15-22(35)31-21-8-5-7-20(30-21)17-9-11-18(27)12-10-17;1-12-23-18-17(27(12)11-16(29)25-15-8-5-7-14(21)24-15)19(30)28(20(31)26(18)2)10-13-6-3-4-9-22-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-5-1-3-6(4-2-5)10-7-9;/h3-13H,14-15H2,1-2H3,(H,30,31,35);3-9H,10-11H2,1-2H3,(H,24,25,29);4*1-15H;1-4,9H;
InChIKeyWEJZVNOCZJXJDL-UHFFFAOYSA-N
XLogP19.47
TPSA262.86 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002311.23
LogP ≤ 519.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159739053?
The IUPAC name of CID 159739053 (CID 159739053) is not available.
What is the SMILES notation for CID 159739053?
The canonical SMILES for CID 159739053 is Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(-c2ccc(Cl)cc2)n1.Cc1nc2c(c(=O)n(Cc3ccccn3)c(=O)n2C)n1CC(=O)Nc1cccc(Br)n1.O[B]Oc1ccc(Cl)cc1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 159739053?
The InChIKey is WEJZVNOCZJXJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O3.C20H18BrN7O3.4C18H15P.C6H5BClO2.Pd/c1-16-29-24-23(25(36)34(26(37)32(24)2)14-19-6-3-4-13-28-19)33(16)15-22(35)31-21-8-5-7-20(30-21)17-9-11-18(27)12-10-17;1-12-23-18-17(27(12)11-16(29)25-15-8-5-7-14(21)24-15)19(30)28(20(31)26(18)2)10-13-6-3-4-9-22-13;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-5-1-3-6(4-2-5)10-7-9;/h3-13H,14-15H2,1-2H3,(H,30,31,35);3-9H,10-11H2,1-2H3,(H,24,25,29);4*1-15H;1-4,9H;.
What are the key properties of CID 159739053?
CID 159739053 has a molecular weight of 2311.23 g/mol, XLogP of 19.47, 25 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159739053 is sourced from PubChem (CID 159739053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).