CID 159672719

C75H61BBrClF9N11O8 — CID 159672719

IUPAC—
SMILESCOC(=O)c1cc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cnc1C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C.Cc1ncc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1.Fc1cccc(-c2ncc3c(Br)cccn23)c1F.NCl
InChIInChI=1S/C27H17F5N4O2.C21H15F2N3O2.C14H20BNO4.C13H7BrF2N2.ClH2N/c1-15-21(26(37)35-17-7-9-18(10-8-17)38-27(30,31)32)12-16(13-33-15)19-5-3-11-36-23(19)14-34-25(36)20-4-2-6-22(28)24(20)29;1-12-16(21(27)28-2)9-13(10-24-12)14-6-4-8-26-18(14)11-25-20(26)15-5-3-7-17(22)19(15)23;1-9-11(12(17)18-6)7-10(8-16-9)15-19-13(2,3)14(4,5)20-15;14-9-4-2-6-18-11(9)7-17-13(18)8-3-1-5-10(15)12(8)16;1-2/h2-14H,1H3,(H,35,37);3-11H,1-2H3;7-8H,1-6H3;1-7H;2H2
InChIKeyMUEXENNGZLXHMC-UHFFFAOYSA-N
MW1541.53 g/mol
LogP16.85
Rot. Bonds11

About CID 159672719

CID 159672719 (PubChem CID 159672719) has the molecular formula C75H61BBrClF9N11O8 and a molecular weight of 1541.53 g/mol.

Molecular Properties

Compound NameCID 159672719
PubChem CID159672719
Molecular FormulaC75H61BBrClF9N11O8
Molecular Weight1541.53 g/mol
Exact Mass1539.35
IUPAC Name—
SMILESCOC(=O)c1cc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cnc1C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C.Cc1ncc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1.Fc1cccc(-c2ncc3c(Br)cccn23)c1F.NCl
InChIInChI=1S/C27H17F5N4O2.C21H15F2N3O2.C14H20BNO4.C13H7BrF2N2.ClH2N/c1-15-21(26(37)35-17-7-9-18(10-8-17)38-27(30,31)32)12-16(13-33-15)19-5-3-11-36-23(19)14-34-25(36)20-4-2-6-22(28)24(20)29;1-12-16(21(27)28-2)9-13(10-24-12)14-6-4-8-26-18(14)11-25-20(26)15-5-3-7-17(22)19(15)23;1-9-11(12(17)18-6)7-10(8-16-9)15-19-13(2,3)14(4,5)20-15;14-9-4-2-6-18-11(9)7-17-13(18)8-3-1-5-10(15)12(8)16;1-2/h2-14H,1H3,(H,35,37);3-11H,1-2H3;7-8H,1-6H3;1-7H;2H2
InChIKeyMUEXENNGZLXHMC-UHFFFAOYSA-N
XLogP16.85
TPSA225.98 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.53
LogP ≤ 516.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159672719?
The IUPAC name of CID 159672719 (CID 159672719) is not available.
What is the SMILES notation for CID 159672719?
The canonical SMILES for CID 159672719 is COC(=O)c1cc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cnc1C.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C.Cc1ncc(-c2cccn3c(-c4cccc(F)c4F)ncc23)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1.Fc1cccc(-c2ncc3c(Br)cccn23)c1F.NCl.
What is the InChIKey of CID 159672719?
The InChIKey is MUEXENNGZLXHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F5N4O2.C21H15F2N3O2.C14H20BNO4.C13H7BrF2N2.ClH2N/c1-15-21(26(37)35-17-7-9-18(10-8-17)38-27(30,31)32)12-16(13-33-15)19-5-3-11-36-23(19)14-34-25(36)20-4-2-6-22(28)24(20)29;1-12-16(21(27)28-2)9-13(10-24-12)14-6-4-8-26-18(14)11-25-20(26)15-5-3-7-17(22)19(15)23;1-9-11(12(17)18-6)7-10(8-16-9)15-19-13(2,3)14(4,5)20-15;14-9-4-2-6-18-11(9)7-17-13(18)8-3-1-5-10(15)12(8)16;1-2/h2-14H,1H3,(H,35,37);3-11H,1-2H3;7-8H,1-6H3;1-7H;2H2.
What are the key properties of CID 159672719?
CID 159672719 has a molecular weight of 1541.53 g/mol, XLogP of 16.85, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159672719 is sourced from PubChem (CID 159672719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).