CID 159530470

C130H125BIN18O6P4Pd — CID 159530470

IUPAC—
SMILESCC(C)(C)OC(=O)n1c(O[B]O)cc2ccccc21.CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21.CC(C)n1nc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)c2c(N)ncnc21.CC(C)n1nc(I)c2c(N)ncnc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H24N6O2.4C18H15P.C16H16N6.C13H15BNO4.C8H10IN5.Pd/c1-12(2)27-19-16(18(22)23-11-24-19)17(25-27)15-10-13-8-6-7-9-14(13)26(15)20(28)29-21(3,4)5;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)22-16-13(15(17)18-8-19-16)14(21-22)12-7-10-5-3-4-6-11(10)20-12;1-13(2,3)18-12(16)15-10-7-5-4-6-9(10)8-11(15)19-14-17;1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8;/h6-12H,1-5H3,(H2,22,23,24);4*1-15H;3-9,20H,1-2H3,(H2,17,18,19);4-8,17H,1-3H3;3-4H,1-2H3,(H2,10,11,12);
InChIKeyAWBMRFXSOSSRNV-UHFFFAOYSA-N
MW2403.58 g/mol
LogP25.23
Rot. Bonds19

About CID 159530470

CID 159530470 (PubChem CID 159530470) has the molecular formula C130H125BIN18O6P4Pd and a molecular weight of 2403.58 g/mol.

Molecular Properties

Compound NameCID 159530470
PubChem CID159530470
Molecular FormulaC130H125BIN18O6P4Pd
Molecular Weight2403.58 g/mol
Exact Mass2401.72
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1c(O[B]O)cc2ccccc21.CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21.CC(C)n1nc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)c2c(N)ncnc21.CC(C)n1nc(I)c2c(N)ncnc21.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H24N6O2.4C18H15P.C16H16N6.C13H15BNO4.C8H10IN5.Pd/c1-12(2)27-19-16(18(22)23-11-24-19)17(25-27)15-10-13-8-6-7-9-14(13)26(15)20(28)29-21(3,4)5;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)22-16-13(15(17)18-8-19-16)14(21-22)12-7-10-5-3-4-6-11(10)20-12;1-13(2,3)18-12(16)15-10-7-5-4-6-9(10)8-11(15)19-14-17;1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8;/h6-12H,1-5H3,(H2,22,23,24);4*1-15H;3-9,20H,1-2H3,(H2,17,18,19);4-8,17H,1-3H3;3-4H,1-2H3,(H2,10,11,12);
InChIKeyAWBMRFXSOSSRNV-UHFFFAOYSA-N
XLogP25.23
TPSA316.57 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002403.58
LogP ≤ 525.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159530470?
The IUPAC name of CID 159530470 (CID 159530470) is not available.
What is the SMILES notation for CID 159530470?
The canonical SMILES for CID 159530470 is CC(C)(C)OC(=O)n1c(O[B]O)cc2ccccc21.CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21.CC(C)n1nc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)c2c(N)ncnc21.CC(C)n1nc(I)c2c(N)ncnc21.[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 159530470?
The InChIKey is AWBMRFXSOSSRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2.4C18H15P.C16H16N6.C13H15BNO4.C8H10IN5.Pd/c1-12(2)27-19-16(18(22)23-11-24-19)17(25-27)15-10-13-8-6-7-9-14(13)26(15)20(28)29-21(3,4)5;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)22-16-13(15(17)18-8-19-16)14(21-22)12-7-10-5-3-4-6-11(10)20-12;1-13(2,3)18-12(16)15-10-7-5-4-6-9(10)8-11(15)19-14-17;1-4(2)14-8-5(6(9)13-14)7(10)11-3-12-8;/h6-12H,1-5H3,(H2,22,23,24);4*1-15H;3-9,20H,1-2H3,(H2,17,18,19);4-8,17H,1-3H3;3-4H,1-2H3,(H2,10,11,12);.
What are the key properties of CID 159530470?
CID 159530470 has a molecular weight of 2403.58 g/mol, XLogP of 25.23, 19 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159530470 is sourced from PubChem (CID 159530470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).