CID 160893708

C55H58BBrCl3N10O5S — CID 160893708

IUPAC—
SMILESC=C(C)C(=O)OCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(CBr)cc(-n2nc3ccc(Cl)cc3n2)c1O.Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.[B]=NS
InChIInChI=1S/C21H22ClN3O3.C17H17BrClN3O.C17H18ClN3O.BHNS/c1-12(2)20(27)28-11-13-8-15(21(3,4)5)19(26)18(9-13)25-23-16-7-6-14(22)10-17(16)24-25;1-17(2,3)12-6-10(9-18)7-15(16(12)23)22-20-13-5-4-11(19)8-14(13)21-22;1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21;1-2-3/h6-10,26H,1,11H2,2-5H3;4-8,23H,9H2,1-3H3;5-9,22H,1-4H3;3H
InChIKeyZXHRYUCFHRYSRE-UHFFFAOYSA-N
MW1168.28 g/mol
LogP14.24
Rot. Bonds7

About CID 160893708

CID 160893708 (PubChem CID 160893708) has the molecular formula C55H58BBrCl3N10O5S and a molecular weight of 1168.28 g/mol.

Molecular Properties

Compound NameCID 160893708
PubChem CID160893708
Molecular FormulaC55H58BBrCl3N10O5S
Molecular Weight1168.28 g/mol
Exact Mass1165.27
IUPAC Name—
SMILESC=C(C)C(=O)OCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(CBr)cc(-n2nc3ccc(Cl)cc3n2)c1O.Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.[B]=NS
InChIInChI=1S/C21H22ClN3O3.C17H17BrClN3O.C17H18ClN3O.BHNS/c1-12(2)20(27)28-11-13-8-15(21(3,4)5)19(26)18(9-13)25-23-16-7-6-14(22)10-17(16)24-25;1-17(2,3)12-6-10(9-18)7-15(16(12)23)22-20-13-5-4-11(19)8-14(13)21-22;1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21;1-2-3/h6-10,26H,1,11H2,2-5H3;4-8,23H,9H2,1-3H3;5-9,22H,1-4H3;3H
InChIKeyZXHRYUCFHRYSRE-UHFFFAOYSA-N
XLogP14.24
TPSA191.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.28
LogP ≤ 514.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160893708?
The IUPAC name of CID 160893708 (CID 160893708) is not available.
What is the SMILES notation for CID 160893708?
The canonical SMILES for CID 160893708 is C=C(C)C(=O)OCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(CBr)cc(-n2nc3ccc(Cl)cc3n2)c1O.Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1.[B]=NS.
What is the InChIKey of CID 160893708?
The InChIKey is ZXHRYUCFHRYSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3.C17H17BrClN3O.C17H18ClN3O.BHNS/c1-12(2)20(27)28-11-13-8-15(21(3,4)5)19(26)18(9-13)25-23-16-7-6-14(22)10-17(16)24-25;1-17(2,3)12-6-10(9-18)7-15(16(12)23)22-20-13-5-4-11(19)8-14(13)21-22;1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21;1-2-3/h6-10,26H,1,11H2,2-5H3;4-8,23H,9H2,1-3H3;5-9,22H,1-4H3;3H.
What are the key properties of CID 160893708?
CID 160893708 has a molecular weight of 1168.28 g/mol, XLogP of 14.24, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160893708 is sourced from PubChem (CID 160893708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).