CID 167589047

C46H45BBrF6N6O6 — CID 167589047

IUPAC—
SMILESCOC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(-c2ccnc(N)c2)c1.COC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c([B]OC(C)(C)C(C)(C)O)c1.Nc1cc(Br)ccn1
InChIInChI=1S/C21H24BF3NO4.C20H16F3N3O2.C5H5BrN2/c1-19(2,28)20(3,4)30-22-16-11-13(18(27)29-5)9-10-17(16)26-15-8-6-7-14(12-15)21(23,24)25;1-28-19(27)13-5-6-17(16(9-13)12-7-8-25-18(24)10-12)26-15-4-2-3-14(11-15)20(21,22)23;6-4-1-2-8-5(7)3-4/h6-12,26,28H,1-5H3;2-11,26H,1H3,(H2,24,25);1-3H,(H2,7,8)
InChIKeyGVSITTBASYGSLV-UHFFFAOYSA-N
MW982.61 g/mol
LogP10.35
Rot. Bonds11

About CID 167589047

CID 167589047 (PubChem CID 167589047) has the molecular formula C46H45BBrF6N6O6 and a molecular weight of 982.61 g/mol.

Molecular Properties

Compound NameCID 167589047
PubChem CID167589047
Molecular FormulaC46H45BBrF6N6O6
Molecular Weight982.61 g/mol
Exact Mass981.26
IUPAC Name—
SMILESCOC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(-c2ccnc(N)c2)c1.COC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c([B]OC(C)(C)C(C)(C)O)c1.Nc1cc(Br)ccn1
InChIInChI=1S/C21H24BF3NO4.C20H16F3N3O2.C5H5BrN2/c1-19(2,28)20(3,4)30-22-16-11-13(18(27)29-5)9-10-17(16)26-15-8-6-7-14(12-15)21(23,24)25;1-28-19(27)13-5-6-17(16(9-13)12-7-8-25-18(24)10-12)26-15-4-2-3-14(11-15)20(21,22)23;6-4-1-2-8-5(7)3-4/h6-12,26,28H,1-5H3;2-11,26H,1H3,(H2,24,25);1-3H,(H2,7,8)
InChIKeyGVSITTBASYGSLV-UHFFFAOYSA-N
XLogP10.35
TPSA183.94 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.61
LogP ≤ 510.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167589047?
The IUPAC name of CID 167589047 (CID 167589047) is not available.
What is the SMILES notation for CID 167589047?
The canonical SMILES for CID 167589047 is COC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c(-c2ccnc(N)c2)c1.COC(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)c([B]OC(C)(C)C(C)(C)O)c1.Nc1cc(Br)ccn1.
What is the InChIKey of CID 167589047?
The InChIKey is GVSITTBASYGSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BF3NO4.C20H16F3N3O2.C5H5BrN2/c1-19(2,28)20(3,4)30-22-16-11-13(18(27)29-5)9-10-17(16)26-15-8-6-7-14(12-15)21(23,24)25;1-28-19(27)13-5-6-17(16(9-13)12-7-8-25-18(24)10-12)26-15-4-2-3-14(11-15)20(21,22)23;6-4-1-2-8-5(7)3-4/h6-12,26,28H,1-5H3;2-11,26H,1H3,(H2,24,25);1-3H,(H2,7,8).
What are the key properties of CID 167589047?
CID 167589047 has a molecular weight of 982.61 g/mol, XLogP of 10.35, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167589047 is sourced from PubChem (CID 167589047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).