CID 159200285

C110H152B2BrCl5F15N22NaO16PS — CID 159200285

IUPAC—
SMILESC=N/C(CC)=C(\N=C)NC(CC)CC.C=N/C(NC(C)C)=C(CC)\N=C\c1ccc(OC(F)(F)F)cc1OC.CCC(C)N.CCC(C)Nc1ncc(Br)nc1C.CCc1c(NC(C)CC)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(CC)CC.CCc1nccnc1Cl.COc1cc(OC(F)(F)F)ccc1-c1nc(C)c(NC(C)C)nc1OC.COc1cc(OC(F)(F)F)ccc1B(O)O.C[O-].O=P(Cl)(Cl)Cl.[B]=NS.[Na+]
InChIInChI=1S/C19H23ClF3N3O2.C18H22F3N3O3.C17H20F3N3O3.C17H22F3N3O2.C11H21N3.C9H14BrN3.C8H8BF3O4.C6H7ClN2.C4H11N.CH3O.BHNS.Cl3OP.Na/c1-5-11(6-2)24-18-14(7-3)25-16(17(20)26-18)13-9-8-12(10-15(13)27-4)28-19(21,22)23;1-5-11(3)23-17-14(6-2)24(25)15(10-22-17)13-8-7-12(9-16(13)26-4)27-18(19,20)21;1-9(2)21-15-10(3)22-14(16(23-15)25-5)12-7-6-11(8-13(12)24-4)26-17(18,19)20;1-6-14(16(21-4)23-11(2)3)22-10-12-7-8-13(9-15(12)24-5)25-17(18,19)20;1-6-9(7-2)14-11(13-5)10(8-3)12-4;1-4-6(2)12-9-7(3)13-8(10)5-11-9;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;1-3-4(2)5;1-2;1-2-3;1-5(2,3)4;/h8-11H,5-7H2,1-4H3,(H,24,26);7-11H,5-6H2,1-4H3,(H,22,23);6-9H,1-5H3,(H,21,23);7-11,23H,4,6H2,1-3,5H3;9,14H,4-8H2,1-3H3;5-6H,4H2,1-3H3,(H,11,12);2-4,13-14H,1H3;3-4H,2H2,1H3;4H,3,5H2,1-2H3;1H3;3H;;/q;;;;;;;;;-1;;;+1/b;;;16-14+,22-10+;11-10+;;;;;;;;
InChIKeyRSRFCFRJTBWQDW-RGGYJHMWSA-N
MW2688.36 g/mol
LogP25.59
Rot. Bonds44

About CID 159200285

CID 159200285 (PubChem CID 159200285) has the molecular formula C110H152B2BrCl5F15N22NaO16PS and a molecular weight of 2688.36 g/mol.

Molecular Properties

Compound NameCID 159200285
PubChem CID159200285
Molecular FormulaC110H152B2BrCl5F15N22NaO16PS
Molecular Weight2688.36 g/mol
Exact Mass2683.87
IUPAC Name—
SMILESC=N/C(CC)=C(\N=C)NC(CC)CC.C=N/C(NC(C)C)=C(CC)\N=C\c1ccc(OC(F)(F)F)cc1OC.CCC(C)N.CCC(C)Nc1ncc(Br)nc1C.CCc1c(NC(C)CC)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(CC)CC.CCc1nccnc1Cl.COc1cc(OC(F)(F)F)ccc1-c1nc(C)c(NC(C)C)nc1OC.COc1cc(OC(F)(F)F)ccc1B(O)O.C[O-].O=P(Cl)(Cl)Cl.[B]=NS.[Na+]
InChIInChI=1S/C19H23ClF3N3O2.C18H22F3N3O3.C17H20F3N3O3.C17H22F3N3O2.C11H21N3.C9H14BrN3.C8H8BF3O4.C6H7ClN2.C4H11N.CH3O.BHNS.Cl3OP.Na/c1-5-11(6-2)24-18-14(7-3)25-16(17(20)26-18)13-9-8-12(10-15(13)27-4)28-19(21,22)23;1-5-11(3)23-17-14(6-2)24(25)15(10-22-17)13-8-7-12(9-16(13)26-4)27-18(19,20)21;1-9(2)21-15-10(3)22-14(16(23-15)25-5)12-7-6-11(8-13(12)24-4)26-17(18,19)20;1-6-14(16(21-4)23-11(2)3)22-10-12-7-8-13(9-15(12)24-5)25-17(18,19)20;1-6-9(7-2)14-11(13-5)10(8-3)12-4;1-4-6(2)12-9-7(3)13-8(10)5-11-9;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;1-3-4(2)5;1-2;1-2-3;1-5(2,3)4;/h8-11H,5-7H2,1-4H3,(H,24,26);7-11H,5-6H2,1-4H3,(H,22,23);6-9H,1-5H3,(H,21,23);7-11,23H,4,6H2,1-3,5H3;9,14H,4-8H2,1-3H3;5-6H,4H2,1-3H3,(H,11,12);2-4,13-14H,1H3;3-4H,2H2,1H3;4H,3,5H2,1-2H3;1H3;3H;;/q;;;;;;;;;-1;;;+1/b;;;16-14+,22-10+;11-10+;;;;;;;;
InChIKeyRSRFCFRJTBWQDW-RGGYJHMWSA-N
XLogP25.59
TPSA485.07 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds44
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002688.36
LogP ≤ 525.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159200285?
The IUPAC name of CID 159200285 (CID 159200285) is not available.
What is the SMILES notation for CID 159200285?
The canonical SMILES for CID 159200285 is C=N/C(CC)=C(\N=C)NC(CC)CC.C=N/C(NC(C)C)=C(CC)\N=C\c1ccc(OC(F)(F)F)cc1OC.CCC(C)N.CCC(C)Nc1ncc(Br)nc1C.CCc1c(NC(C)CC)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(CC)CC.CCc1nccnc1Cl.COc1cc(OC(F)(F)F)ccc1-c1nc(C)c(NC(C)C)nc1OC.COc1cc(OC(F)(F)F)ccc1B(O)O.C[O-].O=P(Cl)(Cl)Cl.[B]=NS.[Na+].
What is the InChIKey of CID 159200285?
The InChIKey is RSRFCFRJTBWQDW-RGGYJHMWSA-N. The full InChI is InChI=1S/C19H23ClF3N3O2.C18H22F3N3O3.C17H20F3N3O3.C17H22F3N3O2.C11H21N3.C9H14BrN3.C8H8BF3O4.C6H7ClN2.C4H11N.CH3O.BHNS.Cl3OP.Na/c1-5-11(6-2)24-18-14(7-3)25-16(17(20)26-18)13-9-8-12(10-15(13)27-4)28-19(21,22)23;1-5-11(3)23-17-14(6-2)24(25)15(10-22-17)13-8-7-12(9-16(13)26-4)27-18(19,20)21;1-9(2)21-15-10(3)22-14(16(23-15)25-5)12-7-6-11(8-13(12)24-4)26-17(18,19)20;1-6-14(16(21-4)23-11(2)3)22-10-12-7-8-13(9-15(12)24-5)25-17(18,19)20;1-6-9(7-2)14-11(13-5)10(8-3)12-4;1-4-6(2)12-9-7(3)13-8(10)5-11-9;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;1-3-4(2)5;1-2;1-2-3;1-5(2,3)4;/h8-11H,5-7H2,1-4H3,(H,24,26);7-11H,5-6H2,1-4H3,(H,22,23);6-9H,1-5H3,(H,21,23);7-11,23H,4,6H2,1-3,5H3;9,14H,4-8H2,1-3H3;5-6H,4H2,1-3H3,(H,11,12);2-4,13-14H,1H3;3-4H,2H2,1H3;4H,3,5H2,1-2H3;1H3;3H;;/q;;;;;;;;;-1;;;+1/b;;;16-14+,22-10+;11-10+;;;;;;;;.
What are the key properties of CID 159200285?
CID 159200285 has a molecular weight of 2688.36 g/mol, XLogP of 25.59, 44 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159200285 is sourced from PubChem (CID 159200285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).