CID 157106936

C119H166B2BrCl5F15N22NaO16PS — CID 157106936

IUPAC—
SMILESCCC(N)CC.CCc1c(NC(CC)CC)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(CC)CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NC(CC)CC.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/C20H26F3N3O3.C19H23ClF3N3O2.C19H24F3N3O3.C19H24F3N3O2.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.BHNS.Cl3OP.Na/c1-6-12(7-2)24-18-15(8-3)25-17(19(26-18)28-5)14-10-9-13(11-16(14)27-4)29-20(21,22)23;1-5-11(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;1-5-12(6-2)24-18-15(7-3)25(26)16(11-23-18)14-9-8-13(10-17(14)27-4)28-19(20,21)22;1-5-12(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;1-4-8(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;/h9-12H,6-8H2,1-5H3,(H,24,26);8-11H,5-7H2,1-4H3,(H,24,26);8-12H,5-7H2,1-4H3,(H,23,24);8-12H,5-7H2,1-4H3,(H,23,24);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
InChIKeyFWCMNPUDMCNYEV-UHFFFAOYSA-N
MW2810.57 g/mol
LogP28.87
Rot. Bonds49

About CID 157106936

CID 157106936 (PubChem CID 157106936) has the molecular formula C119H166B2BrCl5F15N22NaO16PS and a molecular weight of 2810.57 g/mol.

Molecular Properties

Compound NameCID 157106936
PubChem CID157106936
Molecular FormulaC119H166B2BrCl5F15N22NaO16PS
Molecular Weight2810.57 g/mol
Exact Mass2805.98
IUPAC Name—
SMILESCCC(N)CC.CCc1c(NC(CC)CC)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(CC)CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NC(CC)CC.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/C20H26F3N3O3.C19H23ClF3N3O2.C19H24F3N3O3.C19H24F3N3O2.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.BHNS.Cl3OP.Na/c1-6-12(7-2)24-18-15(8-3)25-17(19(26-18)28-5)14-10-9-13(11-16(14)27-4)29-20(21,22)23;1-5-11(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;1-5-12(6-2)24-18-15(7-3)25(26)16(11-23-18)14-9-8-13(10-17(14)27-4)28-19(20,21)22;1-5-12(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;1-4-8(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;/h9-12H,6-8H2,1-5H3,(H,24,26);8-11H,5-7H2,1-4H3,(H,24,26);8-12H,5-7H2,1-4H3,(H,23,24);8-12H,5-7H2,1-4H3,(H,23,24);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
InChIKeyFWCMNPUDMCNYEV-UHFFFAOYSA-N
XLogP28.87
TPSA487.19 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds49
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002810.57
LogP ≤ 528.87
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 157106936?
The IUPAC name of CID 157106936 (CID 157106936) is not available.
What is the SMILES notation for CID 157106936?
The canonical SMILES for CID 157106936 is CCC(N)CC.CCc1c(NC(CC)CC)ncc(-c2ccc(OC(F)(F)F)cc2OC)[n+]1[O-].CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(Cl)nc1NC(CC)CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NC(CC)CC.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 157106936?
The InChIKey is FWCMNPUDMCNYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3.C19H23ClF3N3O2.C19H24F3N3O3.C19H24F3N3O2.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.BHNS.Cl3OP.Na/c1-6-12(7-2)24-18-15(8-3)25-17(19(26-18)28-5)14-10-9-13(11-16(14)27-4)29-20(21,22)23;1-5-11(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;1-5-12(6-2)24-18-15(7-3)25(26)16(11-23-18)14-9-8-13(10-17(14)27-4)28-19(20,21)22;1-5-12(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;1-4-8(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;/h9-12H,6-8H2,1-5H3,(H,24,26);8-11H,5-7H2,1-4H3,(H,24,26);8-12H,5-7H2,1-4H3,(H,23,24);8-12H,5-7H2,1-4H3,(H,23,24);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 157106936?
CID 157106936 has a molecular weight of 2810.57 g/mol, XLogP of 28.87, 49 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157106936 is sourced from PubChem (CID 157106936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).