CID 159954830

C70H79BBrF28N22O5S — CID 159954830

About CID 159954830

CID 159954830 (PubChem CID 159954830) has the molecular formula C70H79BBrF28N22O5S and a molecular weight of 1963.28 g/mol.

Molecular Properties

• Compound Name: CID 159954830
• PubChem CID: 159954830
• Molecular Formula: C70H79BBrF28N22O5S
• Molecular Weight: 1963.28 g/mol
• Exact Mass: 1961.52
• IUPAC Name: —
• SMILES: C.C.C.C.CCN(CC)CC.Cc1c(-c2cnc(O[C@H](C)C(F)(F)F)c(F)c2)ncc2nnc(C(F)(F)F)n12.Cc1nc(NN)cnc1-c1cnc(O[C@H](C)C(F)(F)F)c(F)c1.Cc1nc(NN=C(Br)C(F)(F)F)cnc1-c1cnc(O[C@H](C)C(F)(F)F)c(F)c1.Cc1nc(NN=CC(F)(F)F)cnc1-c1cnc(O[C@H](C)C(F)(F)F)c(F)c1.O=CC(F)(F)F.[B]=NS
• InChI: InChI=1S/C15H11BrF7N5O.C15H10F7N5O.C15H12F7N5O.C13H13F4N5O.C6H15N.C2HF3O.4CH4.BHNS/c1-6-11(24-5-10(26-6)27-28-13(16)15(21,22)23)8-3-9(17)12(25-4-8)29-7(2)14(18,19)20;1-6-11(23-5-10-25-26-13(27(6)10)15(20,21)22)8-3-9(16)12(24-4-8)28-7(2)14(17,18)19;1-7-12(23-5-11(26-7)27-25-6-14(17,18)19)9-3-10(16)13(24-4-9)28-8(2)15(20,21)22;1-6-11(19-5-10(21-6)22-18)8-3-9(14)12(20-4-8)23-7(2)13(15,16)17;1-4-7(5-2)6-3;3-2(4,5)1-6;;;;;1-2-3/h3-5,7H,1-2H3,(H,26,27);3-5,7H,1-2H3;3-6,8H,1-2H3,(H,26,27);3-5,7H,18H2,1-2H3,(H,21,22);4-6H2,1-3H3;1H;4*1H4;3H/t2*7-;8-;7-;;;;;;;/m1111......./s1
• InChIKey: PIZOEYRXNGWLFN-LSSGWSRHSA-N
• XLogP: 20.68
• TPSA: 328.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1963.28
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159954830?

The IUPAC name of CID 159954830 (CID 159954830) is not available.

What is the SMILES notation for CID 159954830?

The canonical SMILES for CID 159954830 is C.C.C.C.CCN(CC)CC.Cc1c(-c2cnc(O[C@H](C)C(F)(F)F)c(F)c2)ncc2nnc(C(F)(F)F)n12.Cc1nc(NN)cnc1-c1cnc(O[C@H](C)C(F)(F)F)c(F)c1.Cc1nc(NN=C(Br)C(F)(F)F)cnc1-c1cnc(O[C@H](C)C(F)(F)F)c(F)c1.Cc1nc(NN=CC(F)(F)F)cnc1-c1cnc(O[C@H](C)C(F)(F)F)c(F)c1.O=CC(F)(F)F.[B]=NS.

What is the InChIKey of CID 159954830?

The InChIKey is PIZOEYRXNGWLFN-LSSGWSRHSA-N. The full InChI is InChI=1S/C15H11BrF7N5O.C15H10F7N5O.C15H12F7N5O.C13H13F4N5O.C6H15N.C2HF3O.4CH4.BHNS/c1-6-11(24-5-10(26-6)27-28-13(16)15(21,22)23)8-3-9(17)12(25-4-8)29-7(2)14(18,19)20;1-6-11(23-5-10-25-26-13(27(6)10)15(20,21)22)8-3-9(16)12(24-4-8)28-7(2)14(17,18)19;1-7-12(23-5-11(26-7)27-25-6-14(17,18)19)9-3-10(16)13(24-4-9)28-8(2)15(20,21)22;1-6-11(19-5-10(21-6)22-18)8-3-9(14)12(20-4-8)23-7(2)13(15,16)17;1-4-7(5-2)6-3;3-2(4,5)1-6;;;;;1-2-3/h3-5,7H,1-2H3,(H,26,27);3-5,7H,1-2H3;3-6,8H,1-2H3,(H,26,27);3-5,7H,18H2,1-2H3,(H,21,22);4-6H2,1-3H3;1H;4*1H4;3H/t2*7-;8-;7-;;;;;;;/m1111......./s1.

What are the key properties of CID 159954830?

CID 159954830 has a molecular weight of 1963.28 g/mol, XLogP of 20.68, 20 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159954830 is sourced from PubChem (CID 159954830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).