CID 162152373

C120H171B2BrCl5F15N22NaO16PS+ — CID 162152373

IUPAC—
SMILESC.CCC(N)CC.CCc1c(NC(CC)CC)[nH]cc(-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.C19H25F3N3O3.C19H24F3N3O2.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.CH4.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,(H2,23,24,26);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;1H4;3H;;/q;;+1;;;;;;;-1;;;;+1
InChIKeyIXHVNZGXUVNURF-UHFFFAOYSA-N
MW2827.62 g/mol
LogP29.72
Rot. Bonds49

About CID 162152373

CID 162152373 (PubChem CID 162152373) has the molecular formula C120H171B2BrCl5F15N22NaO16PS+ and a molecular weight of 2827.62 g/mol.

Molecular Properties

Compound NameCID 162152373
PubChem CID162152373
Molecular FormulaC120H171B2BrCl5F15N22NaO16PS+
Molecular Weight2827.62 g/mol
Exact Mass2823.02
IUPAC Name—
SMILESC.CCC(N)CC.CCc1c(NC(CC)CC)[nH]cc(-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.C19H25F3N3O3.C19H24F3N3O2.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.CH4.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,(H2,23,24,26);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;1H4;3H;;/q;;+1;;;;;;;-1;;;;+1
InChIKeyIXHVNZGXUVNURF-UHFFFAOYSA-N
XLogP29.72
TPSA486.12 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds49
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002827.62
LogP ≤ 529.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 162152373?
The IUPAC name of CID 162152373 (CID 162152373) is not available.
What is the SMILES notation for CID 162152373?
The canonical SMILES for CID 162152373 is C.CCC(N)CC.CCc1c(NC(CC)CC)[nH]cc(-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 162152373?
The InChIKey is IXHVNZGXUVNURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3.C19H23ClF3N3O2.C19H25F3N3O3.C19H24F3N3O2.C11H18BrN3.C11H19N3.C8H8BF3O4.C6H7ClN2.C5H13N.CH3O.CH4.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,(H2,23,24,26);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;1H4;3H;;/q;;+1;;;;;;;-1;;;;+1.
What are the key properties of CID 162152373?
CID 162152373 has a molecular weight of 2827.62 g/mol, XLogP of 29.72, 49 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162152373 is sourced from PubChem (CID 162152373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).