CID 159954831

C70H79BBrF28N22O5S — CID 159954831

IUPAC—

SMILESC.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

InChIInChI=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-;;;;;;;/m0000......./s1

InChIKeyPIZOEYRXNGWLFN-VZEOFNJESA-N

MW1963.28 g/mol

LogP20.68

Rot. Bonds20

About CID 159954831

CID 159954831 (PubChem CID 159954831) has the molecular formula C70H79BBrF28N22O5S and a molecular weight of 1963.28 g/mol.

Molecular Properties

Compound Name	CID 159954831
PubChem CID	159954831
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;41H4;3H/t27-;8-;7-;;;;;;;/m0000......./s1
InChIKey	PIZOEYRXNGWLFN-VZEOFNJESA-N
XLogP	20.68
TPSA	328.40 Å²
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 159954831?

The IUPAC name of CID 159954831 (CID 159954831) is not available.

What is the SMILES notation for CID 159954831?

The canonical SMILES for CID 159954831 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 159954831?

The InChIKey is PIZOEYRXNGWLFN-VZEOFNJESA-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-;;;;;;;/m0000......./s1.

What are the key properties of CID 159954831?

CID 159954831 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 159954831 is sourced from PubChem (CID 159954831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).