CID 159707309

C64H56BBrCl8N4O16PS — CID 159707309

IUPAC—
SMILESC.COC(=O)Cc1ccccc1C(=O)OC.COC(=O)c1ccccc1C(Br)C(=O)OC.COc1ccc(O)c(C#N)c1.COc1ccc2oc3c4ccccc4c(=O)[nH]c3c2c1.COc1ccc2oc3c4ccccc4c(Cl)nc3c2c1.ClC(Cl)(Cl)Cl.O=P(Cl)(Cl)Cl.[B]=NS
InChIInChI=1S/C16H10ClNO2.C16H11NO3.C11H11BrO4.C11H12O4.C8H7NO2.CCl4.CH4.BHNS.Cl3OP/c1-19-9-6-7-13-12(8-9)14-15(20-13)10-4-2-3-5-11(10)16(17)18-14;1-19-9-6-7-13-12(8-9)14-15(20-13)10-4-2-3-5-11(10)16(18)17-14;1-15-10(13)8-6-4-3-5-7(8)9(12)11(14)16-2;1-14-10(12)7-8-5-3-4-6-9(8)11(13)15-2;1-11-7-2-3-8(10)6(4-7)5-9;2-1(3,4)5;;1-2-3;1-5(2,3)4/h2-8H,1H3;2-8H,1H3,(H,17,18);3-6,9H,1-2H3;3-6H,7H2,1-2H3;2-4,10H,1H3;;1H4;3H;
InChIKeyWBMZVICDIYUKDT-UHFFFAOYSA-N
MW1574.54 g/mol
LogP18.96
Rot. Bonds9

About CID 159707309

CID 159707309 (PubChem CID 159707309) has the molecular formula C64H56BBrCl8N4O16PS and a molecular weight of 1574.54 g/mol.

Molecular Properties

Compound NameCID 159707309
PubChem CID159707309
Molecular FormulaC64H56BBrCl8N4O16PS
Molecular Weight1574.54 g/mol
Exact Mass1568.99
IUPAC Name—
SMILESC.COC(=O)Cc1ccccc1C(=O)OC.COC(=O)c1ccccc1C(Br)C(=O)OC.COc1ccc(O)c(C#N)c1.COc1ccc2oc3c4ccccc4c(=O)[nH]c3c2c1.COc1ccc2oc3c4ccccc4c(Cl)nc3c2c1.ClC(Cl)(Cl)Cl.O=P(Cl)(Cl)Cl.[B]=NS
InChIInChI=1S/C16H10ClNO2.C16H11NO3.C11H11BrO4.C11H12O4.C8H7NO2.CCl4.CH4.BHNS.Cl3OP/c1-19-9-6-7-13-12(8-9)14-15(20-13)10-4-2-3-5-11(10)16(17)18-14;1-19-9-6-7-13-12(8-9)14-15(20-13)10-4-2-3-5-11(10)16(18)17-14;1-15-10(13)8-6-4-3-5-7(8)9(12)11(14)16-2;1-14-10(12)7-8-5-3-4-6-9(8)11(13)15-2;1-11-7-2-3-8(10)6(4-7)5-9;2-1(3,4)5;;1-2-3;1-5(2,3)4/h2-8H,1H3;2-8H,1H3,(H,17,18);3-6,9H,1-2H3;3-6H,7H2,1-2H3;2-4,10H,1H3;;1H4;3H;
InChIKeyWBMZVICDIYUKDT-UHFFFAOYSA-N
XLogP18.96
TPSA278.37 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001574.54
LogP ≤ 518.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 159707309?
The IUPAC name of CID 159707309 (CID 159707309) is not available.
What is the SMILES notation for CID 159707309?
The canonical SMILES for CID 159707309 is C.COC(=O)Cc1ccccc1C(=O)OC.COC(=O)c1ccccc1C(Br)C(=O)OC.COc1ccc(O)c(C#N)c1.COc1ccc2oc3c4ccccc4c(=O)[nH]c3c2c1.COc1ccc2oc3c4ccccc4c(Cl)nc3c2c1.ClC(Cl)(Cl)Cl.O=P(Cl)(Cl)Cl.[B]=NS.
What is the InChIKey of CID 159707309?
The InChIKey is WBMZVICDIYUKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO2.C16H11NO3.C11H11BrO4.C11H12O4.C8H7NO2.CCl4.CH4.BHNS.Cl3OP/c1-19-9-6-7-13-12(8-9)14-15(20-13)10-4-2-3-5-11(10)16(17)18-14;1-19-9-6-7-13-12(8-9)14-15(20-13)10-4-2-3-5-11(10)16(18)17-14;1-15-10(13)8-6-4-3-5-7(8)9(12)11(14)16-2;1-14-10(12)7-8-5-3-4-6-9(8)11(13)15-2;1-11-7-2-3-8(10)6(4-7)5-9;2-1(3,4)5;;1-2-3;1-5(2,3)4/h2-8H,1H3;2-8H,1H3,(H,17,18);3-6,9H,1-2H3;3-6H,7H2,1-2H3;2-4,10H,1H3;;1H4;3H;.
What are the key properties of CID 159707309?
CID 159707309 has a molecular weight of 1574.54 g/mol, XLogP of 18.96, 9 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159707309 is sourced from PubChem (CID 159707309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).