CID 159200781

C113H154B2BrCl5F15N22NaO16PS — CID 159200781

IUPAC—
SMILESCCC(N)CC.CCc1c(NC(C)C)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(C)C.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NC(C)C.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)cnc1NC(CC)CC.CCc1nc(Br)cnc1NC(CC)CC.CCc1nccnc1Cl.CCc1nccnc1NC(CC)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.C[O-].O=P(Cl)(Cl)Cl.[B]=NS.[Na+]
InChIInChI=1S/C19H24F3N3O2.C18H22F3N3O3.C17H19ClF3N3O2.C17H20F3N3O3.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.BHNS.Cl3OP.Na/c1-5-12(6-2)24-18-15(7-3)25-16(11-23-18)14-9-8-13(10-17(14)26-4)27-19(20,21)22;1-6-13-16(22-10(2)3)24-17(26-5)15(23-13)12-8-7-11(9-14(12)25-4)27-18(19,20)21;1-5-12-16(22-9(2)3)24-15(18)14(23-12)11-7-6-10(8-13(11)25-4)26-17(19,20)21;1-5-13-16(22-10(2)3)21-9-14(23(13)24)12-7-6-11(8-15(12)25-4)26-17(18,19)20;1-4-8(5-2)14-11-9(6-3)15-10(12)7-13-11;1-4-9(5-2)14-11-10(6-3)12-7-8-13-11;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-2-5-6(7)9-4-3-8-5;1-3-5(6)4-2;1-2;1-2-3;1-5(2,3)4;/h8-12H,5-7H2,1-4H3,(H,23,24);7-10H,6H2,1-5H3,(H,22,24);6-9H,5H2,1-4H3,(H,22,24);6-10H,5H2,1-4H3,(H,21,22);7-8H,4-6H2,1-3H3,(H,13,14);7-9H,4-6H2,1-3H3,(H,13,14);2-4,13-14H,1H3;3-4H,2H2,1H3;5H,3-4,6H2,1-2H3;1H3;3H;;/q;;;;;;;;;-1;;;+1
InChIKeyHGKPCDKCZLAQJX-UHFFFAOYSA-N
MW2726.41 g/mol
LogP26.53
Rot. Bonds43

About CID 159200781

CID 159200781 (PubChem CID 159200781) has the molecular formula C113H154B2BrCl5F15N22NaO16PS and a molecular weight of 2726.41 g/mol.

Molecular Properties

Compound NameCID 159200781
PubChem CID159200781
Molecular FormulaC113H154B2BrCl5F15N22NaO16PS
Molecular Weight2726.41 g/mol
Exact Mass2721.88
IUPAC Name—
SMILESCCC(N)CC.CCc1c(NC(C)C)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(C)C.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NC(C)C.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)cnc1NC(CC)CC.CCc1nc(Br)cnc1NC(CC)CC.CCc1nccnc1Cl.CCc1nccnc1NC(CC)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.C[O-].O=P(Cl)(Cl)Cl.[B]=NS.[Na+]
InChIInChI=1S/C19H24F3N3O2.C18H22F3N3O3.C17H19ClF3N3O2.C17H20F3N3O3.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.BHNS.Cl3OP.Na/c1-5-12(6-2)24-18-15(7-3)25-16(11-23-18)14-9-8-13(10-17(14)26-4)27-19(20,21)22;1-6-13-16(22-10(2)3)24-17(26-5)15(23-13)12-8-7-11(9-14(12)25-4)27-18(19,20)21;1-5-12-16(22-9(2)3)24-15(18)14(23-12)11-7-6-10(8-13(11)25-4)26-17(19,20)21;1-5-13-16(22-10(2)3)21-9-14(23(13)24)12-7-6-11(8-15(12)25-4)26-17(18,19)20;1-4-8(5-2)14-11-9(6-3)15-10(12)7-13-11;1-4-9(5-2)14-11-10(6-3)12-7-8-13-11;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-2-5-6(7)9-4-3-8-5;1-3-5(6)4-2;1-2;1-2-3;1-5(2,3)4;/h8-12H,5-7H2,1-4H3,(H,23,24);7-10H,6H2,1-5H3,(H,22,24);6-9H,5H2,1-4H3,(H,22,24);6-10H,5H2,1-4H3,(H,21,22);7-8H,4-6H2,1-3H3,(H,13,14);7-9H,4-6H2,1-3H3,(H,13,14);2-4,13-14H,1H3;3-4H,2H2,1H3;5H,3-4,6H2,1-2H3;1H3;3H;;/q;;;;;;;;;-1;;;+1
InChIKeyHGKPCDKCZLAQJX-UHFFFAOYSA-N
XLogP26.53
TPSA487.19 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds43
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002726.41
LogP ≤ 526.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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 159200781?
The IUPAC name of CID 159200781 (CID 159200781) is not available.
What is the SMILES notation for CID 159200781?
The canonical SMILES for CID 159200781 is CCC(N)CC.CCc1c(NC(C)C)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(C)C.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NC(C)C.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)cnc1NC(CC)CC.CCc1nc(Br)cnc1NC(CC)CC.CCc1nccnc1Cl.CCc1nccnc1NC(CC)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.C[O-].O=P(Cl)(Cl)Cl.[B]=NS.[Na+].
What is the InChIKey of CID 159200781?
The InChIKey is HGKPCDKCZLAQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2.C18H22F3N3O3.C17H19ClF3N3O2.C17H20F3N3O3.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.BHNS.Cl3OP.Na/c1-5-12(6-2)24-18-15(7-3)25-16(11-23-18)14-9-8-13(10-17(14)26-4)27-19(20,21)22;1-6-13-16(22-10(2)3)24-17(26-5)15(23-13)12-8-7-11(9-14(12)25-4)27-18(19,20)21;1-5-12-16(22-9(2)3)24-15(18)14(23-12)11-7-6-10(8-13(11)25-4)26-17(19,20)21;1-5-13-16(22-10(2)3)21-9-14(23(13)24)12-7-6-11(8-15(12)25-4)26-17(18,19)20;1-4-8(5-2)14-11-9(6-3)15-10(12)7-13-11;1-4-9(5-2)14-11-10(6-3)12-7-8-13-11;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-2-5-6(7)9-4-3-8-5;1-3-5(6)4-2;1-2;1-2-3;1-5(2,3)4;/h8-12H,5-7H2,1-4H3,(H,23,24);7-10H,6H2,1-5H3,(H,22,24);6-9H,5H2,1-4H3,(H,22,24);6-10H,5H2,1-4H3,(H,21,22);7-8H,4-6H2,1-3H3,(H,13,14);7-9H,4-6H2,1-3H3,(H,13,14);2-4,13-14H,1H3;3-4H,2H2,1H3;5H,3-4,6H2,1-2H3;1H3;3H;;/q;;;;;;;;;-1;;;+1.
What are the key properties of CID 159200781?
CID 159200781 has a molecular weight of 2726.41 g/mol, XLogP of 26.53, 43 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159200781 is sourced from PubChem (CID 159200781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).