CID 167642061

C46H45BBrF6N6O6 — CID 167642061

IUPAC—
SMILESCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccnc(N)c2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)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)30-22-16-12-13(18(27)29-5)6-11-17(16)26-15-9-7-14(8-10-15)21(23,24)25;1-28-19(27)13-2-7-17(16(10-13)12-8-9-25-18(24)11-12)26-15-5-3-14(4-6-15)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)
InChIKeyWSPNLFBXKBYMMB-UHFFFAOYSA-N
MW982.61 g/mol
LogP10.35
Rot. Bonds11

About CID 167642061

CID 167642061 (PubChem CID 167642061) has the molecular formula C46H45BBrF6N6O6 and a molecular weight of 982.61 g/mol.

Molecular Properties

Compound NameCID 167642061
PubChem CID167642061
Molecular FormulaC46H45BBrF6N6O6
Molecular Weight982.61 g/mol
Exact Mass981.26
IUPAC Name—
SMILESCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccnc(N)c2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)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)30-22-16-12-13(18(27)29-5)6-11-17(16)26-15-9-7-14(8-10-15)21(23,24)25;1-28-19(27)13-2-7-17(16(10-13)12-8-9-25-18(24)11-12)26-15-5-3-14(4-6-15)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)
InChIKeyWSPNLFBXKBYMMB-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 167642061?
The IUPAC name of CID 167642061 (CID 167642061) is not available.
What is the SMILES notation for CID 167642061?
The canonical SMILES for CID 167642061 is COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccnc(N)c2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.Nc1cc(Br)ccn1.
What is the InChIKey of CID 167642061?
The InChIKey is WSPNLFBXKBYMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BF3NO4.C20H16F3N3O2.C5H5BrN2/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;1-28-19(27)13-2-7-17(16(10-13)12-8-9-25-18(24)11-12)26-15-5-3-14(4-6-15)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 167642061?
CID 167642061 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 167642061 is sourced from PubChem (CID 167642061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).