CID 158036066

C70H68BF2N17O13S3 — CID 158036066

IUPAC—
SMILESCn1nc(C(=O)NCc2ccc(F)cc2)c(=S)c2ncccc21.Cn1nc(C(=O)O)c(=S)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(=S)c2ncccc21.[B]OC(=O)c1ncccc1F
InChIInChI=1S/C16H13FN4OS.2C13H15N3O3.C13H15N3O2S.C9H7N3O2S.C6H3BFNO2/c1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;2*1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;1-13(2,3)18-12(17)10-11(19)9-8(16(4)15-10)6-5-7-14-9;1-12-5-3-2-4-10-6(5)8(15)7(11-12)9(13)14;7-11-6(10)5-4(8)2-1-3-9-5/h2-8H,9H2,1H3,(H,19,22);3*5-7H,1-4H3;2-4H,1H3,(H,13,14);1-3H
InChIKeyJZFUORILGKHEIX-UHFFFAOYSA-N
MW1500.43 g/mol
LogP9.84
Rot. Bonds8

About CID 158036066

CID 158036066 (PubChem CID 158036066) has the molecular formula C70H68BF2N17O13S3 and a molecular weight of 1500.43 g/mol.

Molecular Properties

Compound NameCID 158036066
PubChem CID158036066
Molecular FormulaC70H68BF2N17O13S3
Molecular Weight1500.43 g/mol
Exact Mass1499.44
IUPAC Name—
SMILESCn1nc(C(=O)NCc2ccc(F)cc2)c(=S)c2ncccc21.Cn1nc(C(=O)O)c(=S)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(=S)c2ncccc21.[B]OC(=O)c1ncccc1F
InChIInChI=1S/C16H13FN4OS.2C13H15N3O3.C13H15N3O2S.C9H7N3O2S.C6H3BFNO2/c1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;2*1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;1-13(2,3)18-12(17)10-11(19)9-8(16(4)15-10)6-5-7-14-9;1-12-5-3-2-4-10-6(5)8(15)7(11-12)9(13)14;7-11-6(10)5-4(8)2-1-3-9-5/h2-8H,9H2,1H3,(H,19,22);3*5-7H,1-4H3;2-4H,1H3,(H,13,14);1-3H
InChIKeyJZFUORILGKHEIX-UHFFFAOYSA-N
XLogP9.84
TPSA372.18 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds8
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001500.43
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158036066?
The IUPAC name of CID 158036066 (CID 158036066) is not available.
What is the SMILES notation for CID 158036066?
The canonical SMILES for CID 158036066 is Cn1nc(C(=O)NCc2ccc(F)cc2)c(=S)c2ncccc21.Cn1nc(C(=O)O)c(=S)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(=S)c2ncccc21.[B]OC(=O)c1ncccc1F.
What is the InChIKey of CID 158036066?
The InChIKey is JZFUORILGKHEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS.2C13H15N3O3.C13H15N3O2S.C9H7N3O2S.C6H3BFNO2/c1-21-12-3-2-8-18-13(12)15(23)14(20-21)16(22)19-9-10-4-6-11(17)7-5-10;2*1-13(2,3)19-12(18)10-11(17)9-8(16(4)15-10)6-5-7-14-9;1-13(2,3)18-12(17)10-11(19)9-8(16(4)15-10)6-5-7-14-9;1-12-5-3-2-4-10-6(5)8(15)7(11-12)9(13)14;7-11-6(10)5-4(8)2-1-3-9-5/h2-8H,9H2,1H3,(H,19,22);3*5-7H,1-4H3;2-4H,1H3,(H,13,14);1-3H.
What are the key properties of CID 158036066?
CID 158036066 has a molecular weight of 1500.43 g/mol, XLogP of 9.84, 8 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158036066 is sourced from PubChem (CID 158036066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).