CID 172936561

C120H125BF4N32O19SSe — CID 172936561

IUPAC—
SMILESCSC1C(C(=O)OC(C)(C)C)=NN(C)c2cccnc21.Cn1nc(C(=O)NCc2ccc(F)cc2)/c(=N/N)c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=O)c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)/c(=N/N)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.[B]OC(=O)c1ncccc1F
InChIInChI=1S/C16H15FN6O.C16H13FN4O2.C16H13FN4OSe.C14H19N3O2S.C13H17N5O2.3C13H15N3O3.C6H3BFNO2/c1-23-12-3-2-8-19-13(12)14(21-18)15(22-23)16(24)20-9-10-4-6-11(17)7-5-10;1-21-12-3-2-8-18-13(12)15(22)14(20-21)16(23)19-9-10-4-6-11(17)7-5-10;1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;1-14(2,3)19-13(18)11-12(20-5)10-9(17(4)16-11)7-6-8-15-10;1-13(2,3)20-12(19)11-10(16-14)9-8(18(4)17-11)6-5-7-15-9;3*1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;7-11-6(10)5-4(8)2-1-3-9-5/h2-8H,9,18H2,1H3,(H,20,24);2-8H,9H2,1H3,(H,19,23);2-8H,9H2,1H3,(H,19,22);6-8,12H,1-5H3;5-7H,14H2,1-4H3;3*5-7H,1-4H3;1-3H/b21-14+;;;;16-10+;;;;
InChIKeyWLUAFIQSHNXYLC-MMNUVRSASA-N
MW2517.36 g/mol
LogP11.59
Rot. Bonds16

About CID 172936561

CID 172936561 (PubChem CID 172936561) has the molecular formula C120H125BF4N32O19SSe and a molecular weight of 2517.36 g/mol.

Molecular Properties

Compound NameCID 172936561
PubChem CID172936561
Molecular FormulaC120H125BF4N32O19SSe
Molecular Weight2517.36 g/mol
Exact Mass2516.87
IUPAC Name—
SMILESCSC1C(C(=O)OC(C)(C)C)=NN(C)c2cccnc21.Cn1nc(C(=O)NCc2ccc(F)cc2)/c(=N/N)c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=O)c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)/c(=N/N)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.[B]OC(=O)c1ncccc1F
InChIInChI=1S/C16H15FN6O.C16H13FN4O2.C16H13FN4OSe.C14H19N3O2S.C13H17N5O2.3C13H15N3O3.C6H3BFNO2/c1-23-12-3-2-8-19-13(12)14(21-18)15(22-23)16(24)20-9-10-4-6-11(17)7-5-10;1-21-12-3-2-8-18-13(12)15(22)14(20-21)16(23)19-9-10-4-6-11(17)7-5-10;1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;1-14(2,3)19-13(18)11-12(20-5)10-9(17(4)16-11)7-6-8-15-10;1-13(2,3)20-12(19)11-10(16-14)9-8(18(4)17-11)6-5-7-15-9;3*1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;7-11-6(10)5-4(8)2-1-3-9-5/h2-8H,9,18H2,1H3,(H,20,24);2-8H,9H2,1H3,(H,19,23);2-8H,9H2,1H3,(H,19,22);6-8,12H,1-5H3;5-7H,14H2,1-4H3;3*5-7H,1-4H3;1-3H/b21-14+;;;;16-10+;;;;
InChIKeyWLUAFIQSHNXYLC-MMNUVRSASA-N
XLogP11.59
TPSA646.49 Ų
H-Bond Donors5
H-Bond Acceptors49
Rotatable Bonds16
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002517.36
LogP ≤ 511.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172936561?
The IUPAC name of CID 172936561 (CID 172936561) is not available.
What is the SMILES notation for CID 172936561?
The canonical SMILES for CID 172936561 is CSC1C(C(=O)OC(C)(C)C)=NN(C)c2cccnc21.Cn1nc(C(=O)NCc2ccc(F)cc2)/c(=N/N)c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=O)c2ncccc21.Cn1nc(C(=O)NCc2ccc(F)cc2)c(=[Se])c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)/c(=N/N)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.Cn1nc(C(=O)OC(C)(C)C)c(=O)c2ncccc21.[B]OC(=O)c1ncccc1F.
What is the InChIKey of CID 172936561?
The InChIKey is WLUAFIQSHNXYLC-MMNUVRSASA-N. The full InChI is InChI=1S/C16H15FN6O.C16H13FN4O2.C16H13FN4OSe.C14H19N3O2S.C13H17N5O2.3C13H15N3O3.C6H3BFNO2/c1-23-12-3-2-8-19-13(12)14(21-18)15(22-23)16(24)20-9-10-4-6-11(17)7-5-10;1-21-12-3-2-8-18-13(12)15(22)14(20-21)16(23)19-9-10-4-6-11(17)7-5-10;1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;1-14(2,3)19-13(18)11-12(20-5)10-9(17(4)16-11)7-6-8-15-10;1-13(2,3)20-12(19)11-10(16-14)9-8(18(4)17-11)6-5-7-15-9;3*1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;7-11-6(10)5-4(8)2-1-3-9-5/h2-8H,9,18H2,1H3,(H,20,24);2-8H,9H2,1H3,(H,19,23);2-8H,9H2,1H3,(H,19,22);6-8,12H,1-5H3;5-7H,14H2,1-4H3;3*5-7H,1-4H3;1-3H/b21-14+;;;;16-10+;;;;.
What are the key properties of CID 172936561?
CID 172936561 has a molecular weight of 2517.36 g/mol, XLogP of 11.59, 16 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172936561 is sourced from PubChem (CID 172936561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).