CID 159593168

C78H80BBr2N14O14 — CID 159593168

IUPAC—
SMILESCC(C)(C)OC(=O)n1cccc1O[B]O.CCOC(=O)c1cnc2ccc(-c3ccc[nH]3)cn12.CCOC(=O)c1cnc2ccc(-c3cccn3-c3cccc(C)n3)cn12.CCOC(=O)c1cnc2ccc(-c3cccn3C(=O)OC(C)(C)C)cn12.CCOC(=O)c1cnc2ccc(Br)cn12.Cc1cccc(Br)n1
InChIInChI=1S/C20H18N4O2.C19H21N3O4.C14H13N3O2.C10H9BrN2O2.C9H13BNO4.C6H6BrN/c1-3-26-20(25)17-12-21-18-10-9-15(13-24(17)18)16-7-5-11-23(16)19-8-4-6-14(2)22-19;1-5-25-17(23)15-11-20-16-9-8-13(12-22(15)16)14-7-6-10-21(14)18(24)26-19(2,3)4;1-2-19-14(18)12-8-16-13-6-5-10(9-17(12)13)11-4-3-7-15-11;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9;1-9(2,3)14-8(12)11-6-4-5-7(11)15-10-13;1-5-3-2-4-6(7)8-5/h4-13H,3H2,1-2H3;6-12H,5H2,1-4H3;3-9,15H,2H2,1H3;3-6H,2H2,1H3;4-6,13H,1-3H3;2-4H,1H3
InChIKeyPAGNIJKLSOSVAP-UHFFFAOYSA-N
MW1608.20 g/mol
LogP15.54
Rot. Bonds14

About CID 159593168

CID 159593168 (PubChem CID 159593168) has the molecular formula C78H80BBr2N14O14 and a molecular weight of 1608.20 g/mol.

Molecular Properties

Compound NameCID 159593168
PubChem CID159593168
Molecular FormulaC78H80BBr2N14O14
Molecular Weight1608.20 g/mol
Exact Mass1605.44
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1cccc1O[B]O.CCOC(=O)c1cnc2ccc(-c3ccc[nH]3)cn12.CCOC(=O)c1cnc2ccc(-c3cccn3-c3cccc(C)n3)cn12.CCOC(=O)c1cnc2ccc(-c3cccn3C(=O)OC(C)(C)C)cn12.CCOC(=O)c1cnc2ccc(Br)cn12.Cc1cccc(Br)n1
InChIInChI=1S/C20H18N4O2.C19H21N3O4.C14H13N3O2.C10H9BrN2O2.C9H13BNO4.C6H6BrN/c1-3-26-20(25)17-12-21-18-10-9-15(13-24(17)18)16-7-5-11-23(16)19-8-4-6-14(2)22-19;1-5-25-17(23)15-11-20-16-9-8-13(12-22(15)16)14-7-6-10-21(14)18(24)26-19(2,3)4;1-2-19-14(18)12-8-16-13-6-5-10(9-17(12)13)11-4-3-7-15-11;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9;1-9(2,3)14-8(12)11-6-4-5-7(11)15-10-13;1-5-3-2-4-6(7)8-5/h4-13H,3H2,1-2H3;6-12H,5H2,1-4H3;3-9,15H,2H2,1H3;3-6H,2H2,1H3;4-6,13H,1-3H3;2-4H,1H3
InChIKeyPAGNIJKLSOSVAP-UHFFFAOYSA-N
XLogP15.54
TPSA312.82 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001608.20
LogP ≤ 515.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159593168?
The IUPAC name of CID 159593168 (CID 159593168) is not available.
What is the SMILES notation for CID 159593168?
The canonical SMILES for CID 159593168 is CC(C)(C)OC(=O)n1cccc1O[B]O.CCOC(=O)c1cnc2ccc(-c3ccc[nH]3)cn12.CCOC(=O)c1cnc2ccc(-c3cccn3-c3cccc(C)n3)cn12.CCOC(=O)c1cnc2ccc(-c3cccn3C(=O)OC(C)(C)C)cn12.CCOC(=O)c1cnc2ccc(Br)cn12.Cc1cccc(Br)n1.
What is the InChIKey of CID 159593168?
The InChIKey is PAGNIJKLSOSVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.C19H21N3O4.C14H13N3O2.C10H9BrN2O2.C9H13BNO4.C6H6BrN/c1-3-26-20(25)17-12-21-18-10-9-15(13-24(17)18)16-7-5-11-23(16)19-8-4-6-14(2)22-19;1-5-25-17(23)15-11-20-16-9-8-13(12-22(15)16)14-7-6-10-21(14)18(24)26-19(2,3)4;1-2-19-14(18)12-8-16-13-6-5-10(9-17(12)13)11-4-3-7-15-11;1-2-15-10(14)8-5-12-9-4-3-7(11)6-13(8)9;1-9(2,3)14-8(12)11-6-4-5-7(11)15-10-13;1-5-3-2-4-6(7)8-5/h4-13H,3H2,1-2H3;6-12H,5H2,1-4H3;3-9,15H,2H2,1H3;3-6H,2H2,1H3;4-6,13H,1-3H3;2-4H,1H3.
What are the key properties of CID 159593168?
CID 159593168 has a molecular weight of 1608.20 g/mol, XLogP of 15.54, 14 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159593168 is sourced from PubChem (CID 159593168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).