CID 167556401

C65H56BBrF9N6O8 — CID 167556401

IUPAC—
SMILESBrc1ccccn1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccccn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccccn2)c1
InChIInChI=1S/C21H24BF3NO4.C20H15F3N2O2.C19H13F3N2O2.C5H4BrN/c1-19(2,28)20(3,4)30-22-16-12-13(18(27)29-5)6-11-17(16)26-15-9-7-14(8-10-15)21(23,24)25;1-27-19(26)13-5-10-18(16(12-13)17-4-2-3-11-24-17)25-15-8-6-14(7-9-15)20(21,22)23;20-19(21,22)13-5-7-14(8-6-13)24-17-9-4-12(18(25)26)11-15(17)16-3-1-2-10-23-16;6-5-3-1-2-4-7-5/h6-12,26,28H,1-5H3;2-12,25H,1H3;1-11,24H,(H,25,26);1-4H
InChIKeyZDQXNSUMOMAZMO-UHFFFAOYSA-N
MW1310.89 g/mol
LogP16.40
Rot. Bonds15

About CID 167556401

CID 167556401 (PubChem CID 167556401) has the molecular formula C65H56BBrF9N6O8 and a molecular weight of 1310.89 g/mol.

Molecular Properties

Compound NameCID 167556401
PubChem CID167556401
Molecular FormulaC65H56BBrF9N6O8
Molecular Weight1310.89 g/mol
Exact Mass1309.33
IUPAC Name—
SMILESBrc1ccccn1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccccn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccccn2)c1
InChIInChI=1S/C21H24BF3NO4.C20H15F3N2O2.C19H13F3N2O2.C5H4BrN/c1-19(2,28)20(3,4)30-22-16-12-13(18(27)29-5)6-11-17(16)26-15-9-7-14(8-10-15)21(23,24)25;1-27-19(26)13-5-10-18(16(12-13)17-4-2-3-11-24-17)25-15-8-6-14(7-9-15)20(21,22)23;20-19(21,22)13-5-7-14(8-6-13)24-17-9-4-12(18(25)26)11-15(17)16-3-1-2-10-23-16;6-5-3-1-2-4-7-5/h6-12,26,28H,1-5H3;2-12,25H,1H3;1-11,24H,(H,25,26);1-4H
InChIKeyZDQXNSUMOMAZMO-UHFFFAOYSA-N
XLogP16.40
TPSA194.12 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.89
LogP ≤ 516.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 167556401?
The IUPAC name of CID 167556401 (CID 167556401) is not available.
What is the SMILES notation for CID 167556401?
The canonical SMILES for CID 167556401 is Brc1ccccn1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccccn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccccn2)c1.
What is the InChIKey of CID 167556401?
The InChIKey is ZDQXNSUMOMAZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BF3NO4.C20H15F3N2O2.C19H13F3N2O2.C5H4BrN/c1-19(2,28)20(3,4)30-22-16-12-13(18(27)29-5)6-11-17(16)26-15-9-7-14(8-10-15)21(23,24)25;1-27-19(26)13-5-10-18(16(12-13)17-4-2-3-11-24-17)25-15-8-6-14(7-9-15)20(21,22)23;20-19(21,22)13-5-7-14(8-6-13)24-17-9-4-12(18(25)26)11-15(17)16-3-1-2-10-23-16;6-5-3-1-2-4-7-5/h6-12,26,28H,1-5H3;2-12,25H,1H3;1-11,24H,(H,25,26);1-4H.
What are the key properties of CID 167556401?
CID 167556401 has a molecular weight of 1310.89 g/mol, XLogP of 16.40, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167556401 is sourced from PubChem (CID 167556401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).