CID 158827255

C50H63BBrFN6O13 — CID 158827255

IUPAC—
SMILESC.C=C(C)c1cc(C(=O)Cc2cnn(Cc3cccc(F)c3)c2)no1.C=C(C)c1cc(C(=O)O)no1.C=C(C)c1cc(C(=O)OCC)no1.CC(C)(O)C(C)(C)O.CCOC(=O)c1cc(Br)on1.[B]C(=C)C
InChIInChI=1S/C18H16FN3O2.C9H11NO3.C7H7NO3.C6H6BrNO3.C6H14O2.C3H5B.CH4/c1-12(2)18-8-16(21-24-18)17(23)7-14-9-20-22(11-14)10-13-4-3-5-15(19)6-13;1-4-12-9(11)7-5-8(6(2)3)13-10-7;1-4(2)6-3-5(7(9)10)8-11-6;1-2-10-6(9)4-3-5(7)11-8-4;1-5(2,7)6(3,4)8;1-3(2)4;/h3-6,8-9,11H,1,7,10H2,2H3;5H,2,4H2,1,3H3;3H,1H2,2H3,(H,9,10);3H,2H2,1H3;7-8H,1-4H3;1H2,2H3;1H4
InChIKeyZRDHFYCEJADLQL-UHFFFAOYSA-N
MW1065.80 g/mol
LogP10.27
Rot. Bonds14

About CID 158827255

CID 158827255 (PubChem CID 158827255) has the molecular formula C50H63BBrFN6O13 and a molecular weight of 1065.80 g/mol.

Molecular Properties

Compound NameCID 158827255
PubChem CID158827255
Molecular FormulaC50H63BBrFN6O13
Molecular Weight1065.80 g/mol
Exact Mass1064.37
IUPAC Name—
SMILESC.C=C(C)c1cc(C(=O)Cc2cnn(Cc3cccc(F)c3)c2)no1.C=C(C)c1cc(C(=O)O)no1.C=C(C)c1cc(C(=O)OCC)no1.CC(C)(O)C(C)(C)O.CCOC(=O)c1cc(Br)on1.[B]C(=C)C
InChIInChI=1S/C18H16FN3O2.C9H11NO3.C7H7NO3.C6H6BrNO3.C6H14O2.C3H5B.CH4/c1-12(2)18-8-16(21-24-18)17(23)7-14-9-20-22(11-14)10-13-4-3-5-15(19)6-13;1-4-12-9(11)7-5-8(6(2)3)13-10-7;1-4(2)6-3-5(7(9)10)8-11-6;1-2-10-6(9)4-3-5(7)11-8-4;1-5(2,7)6(3,4)8;1-3(2)4;/h3-6,8-9,11H,1,7,10H2,2H3;5H,2,4H2,1,3H3;3H,1H2,2H3,(H,9,10);3H,2H2,1H3;7-8H,1-4H3;1H2,2H3;1H4
InChIKeyZRDHFYCEJADLQL-UHFFFAOYSA-N
XLogP10.27
TPSA269.37 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.80
LogP ≤ 510.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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 158827255?
The IUPAC name of CID 158827255 (CID 158827255) is not available.
What is the SMILES notation for CID 158827255?
The canonical SMILES for CID 158827255 is C.C=C(C)c1cc(C(=O)Cc2cnn(Cc3cccc(F)c3)c2)no1.C=C(C)c1cc(C(=O)O)no1.C=C(C)c1cc(C(=O)OCC)no1.CC(C)(O)C(C)(C)O.CCOC(=O)c1cc(Br)on1.[B]C(=C)C.
What is the InChIKey of CID 158827255?
The InChIKey is ZRDHFYCEJADLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2.C9H11NO3.C7H7NO3.C6H6BrNO3.C6H14O2.C3H5B.CH4/c1-12(2)18-8-16(21-24-18)17(23)7-14-9-20-22(11-14)10-13-4-3-5-15(19)6-13;1-4-12-9(11)7-5-8(6(2)3)13-10-7;1-4(2)6-3-5(7(9)10)8-11-6;1-2-10-6(9)4-3-5(7)11-8-4;1-5(2,7)6(3,4)8;1-3(2)4;/h3-6,8-9,11H,1,7,10H2,2H3;5H,2,4H2,1,3H3;3H,1H2,2H3,(H,9,10);3H,2H2,1H3;7-8H,1-4H3;1H2,2H3;1H4.
What are the key properties of CID 158827255?
CID 158827255 has a molecular weight of 1065.80 g/mol, XLogP of 10.27, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158827255 is sourced from PubChem (CID 158827255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).