CID 160792569

C170H203B4Br4Cl3F21N26NaO27S2 — CID 160792569

About CID 160792569

CID 160792569 (PubChem CID 160792569) has the molecular formula C170H203B4Br4Cl3F21N26NaO27S2 and a molecular weight of 3997.95 g/mol.

Molecular Properties

• Compound Name: CID 160792569
• PubChem CID: 160792569
• Molecular Formula: C170H203B4Br4Cl3F21N26NaO27S2
• Molecular Weight: 3997.95 g/mol
• Exact Mass: 3991.05
• IUPAC Name: —
• SMILES: Br.C.C.C.CCB(O)O.CCC([O-])CC.CCc1nc(Br)cnc1-c1cc(OC(F)(F)F)ccc1OC.CCc1nc(N)cnc1-c1cc(OC(F)(F)F)ccc1OC.CCc1nc(NCc2ccc(OC)cc2)cnc1-c1cc(OC(F)(F)F)ccc1OC.CCc1nc(OC(CC)CC)c(Br)nc1-c1cc(OC(F)(F)F)ccc1OC.CCc1nc(OC(CC)CC)c(NC)nc1-c1cc(OC(F)(F)F)ccc1OC.CCc1nc(OC(CC)CC)cnc1-c1cc(OC(F)(F)F)ccc1OC.COc1ccc(CNc2cnc(-c3cc(C)ccc3OC)c(Cl)n2)cc1.COc1ccc(CNc2cnc(Br)c(Cl)n2)cc1.COc1ccc(CNc2cncc(Cl)n2)cc1.COc1ccc(OC(F)(F)F)cc1B(O)O.[B]=NS.[B]=NS.[Na+]
• InChI: InChI=1S/C22H22F3N3O3.C20H20ClN3O2.C20H26F3N3O3.C19H22BrF3N2O3.C19H23F3N2O3.C14H12BrF3N2O2.C14H14F3N3O2.C12H11BrClN3O.C12H12ClN3O.C8H8BF3O4.C5H11O.C2H7BO2.3CH4.2BHNS.BrH.Na/c1-4-18-21(17-11-16(31-22(23,24)25)9-10-19(17)30-3)27-13-20(28-18)26-12-14-5-7-15(29-2)8-6-14;1-13-4-9-17(26-3)16(10-13)19-20(21)24-18(12-23-19)22-11-14-5-7-15(25-2)8-6-14;1-6-12(7-2)28-19-18(24-4)26-17(15(8-3)25-19)14-11-13(29-20(21,22)23)9-10-16(14)27-5;1-5-11(6-2)27-18-17(20)25-16(14(7-3)24-18)13-10-12(28-19(21,22)23)8-9-15(13)26-4;1-5-12(6-2)26-17-11-23-18(15(7-3)24-17)14-10-13(27-19(20,21)22)8-9-16(14)25-4;1-3-10-13(19-7-12(15)20-10)9-6-8(22-14(16,17)18)4-5-11(9)21-2;1-3-10-13(19-7-12(18)20-10)9-6-8(22-14(15,16)17)4-5-11(9)21-2;1-18-9-4-2-8(3-5-9)6-15-10-7-16-11(13)12(14)17-10;1-17-10-4-2-9(3-5-10)6-15-12-8-14-7-11(13)16-12;1-15-7-3-2-5(16-8(10,11)12)4-6(7)9(13)14;1-3-5(6)4-2;1-2-3(4)5;;;;2*1-2-3;;/h5-11,13H,4,12H2,1-3H3,(H,26,28);4-10,12H,11H2,1-3H3,(H,22,24);9-12H,6-8H2,1-5H3,(H,24,26);8-11H,5-7H2,1-4H3;8-12H,5-7H2,1-4H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3,(H2,18,20);2-5,7H,6H2,1H3,(H,15,17);2-5,7-8H,6H2,1H3,(H,15,16);2-4,13-14H,1H3;5H,3-4H2,1-2H3;4-5H,2H2,1H3;3*1H4;2*3H;1H;/q;;;;;;;;;;-1;;;;;;;;+1
• InChIKey: FADTWCSLRRHIIJ-UHFFFAOYSA-N
• XLogP: 40.29
• TPSA: 649.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 55
• Rotatable Bonds: 61
• Heavy Atoms: 258
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3997.95
LogP ≤ 5	40.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160792569?

The IUPAC name of CID 160792569 (CID 160792569) is not available.

What is the SMILES notation for CID 160792569?

The canonical SMILES for CID 160792569 is Br.C.C.C.CCB(O)O.CCC([O-])CC.CCc1nc(Br)cnc1-c1cc(OC(F)(F)F)ccc1OC.CCc1nc(N)cnc1-c1cc(OC(F)(F)F)ccc1OC.CCc1nc(NCc2ccc(OC)cc2)cnc1-c1cc(OC(F)(F)F)ccc1OC.CCc1nc(OC(CC)CC)c(Br)nc1-c1cc(OC(F)(F)F)ccc1OC.CCc1nc(OC(CC)CC)c(NC)nc1-c1cc(OC(F)(F)F)ccc1OC.CCc1nc(OC(CC)CC)cnc1-c1cc(OC(F)(F)F)ccc1OC.COc1ccc(CNc2cnc(-c3cc(C)ccc3OC)c(Cl)n2)cc1.COc1ccc(CNc2cnc(Br)c(Cl)n2)cc1.COc1ccc(CNc2cncc(Cl)n2)cc1.COc1ccc(OC(F)(F)F)cc1B(O)O.[B]=NS.[B]=NS.[Na+].

What is the InChIKey of CID 160792569?

The InChIKey is FADTWCSLRRHIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3.C20H20ClN3O2.C20H26F3N3O3.C19H22BrF3N2O3.C19H23F3N2O3.C14H12BrF3N2O2.C14H14F3N3O2.C12H11BrClN3O.C12H12ClN3O.C8H8BF3O4.C5H11O.C2H7BO2.3CH4.2BHNS.BrH.Na/c1-4-18-21(17-11-16(31-22(23,24)25)9-10-19(17)30-3)27-13-20(28-18)26-12-14-5-7-15(29-2)8-6-14;1-13-4-9-17(26-3)16(10-13)19-20(21)24-18(12-23-19)22-11-14-5-7-15(25-2)8-6-14;1-6-12(7-2)28-19-18(24-4)26-17(15(8-3)25-19)14-11-13(29-20(21,22)23)9-10-16(14)27-5;1-5-11(6-2)27-18-17(20)25-16(14(7-3)24-18)13-10-12(28-19(21,22)23)8-9-15(13)26-4;1-5-12(6-2)26-17-11-23-18(15(7-3)24-17)14-10-13(27-19(20,21)22)8-9-16(14)25-4;1-3-10-13(19-7-12(15)20-10)9-6-8(22-14(16,17)18)4-5-11(9)21-2;1-3-10-13(19-7-12(18)20-10)9-6-8(22-14(15,16)17)4-5-11(9)21-2;1-18-9-4-2-8(3-5-9)6-15-10-7-16-11(13)12(14)17-10;1-17-10-4-2-9(3-5-10)6-15-12-8-14-7-11(13)16-12;1-15-7-3-2-5(16-8(10,11)12)4-6(7)9(13)14;1-3-5(6)4-2;1-2-3(4)5;;;;2*1-2-3;;/h5-11,13H,4,12H2,1-3H3,(H,26,28);4-10,12H,11H2,1-3H3,(H,22,24);9-12H,6-8H2,1-5H3,(H,24,26);8-11H,5-7H2,1-4H3;8-12H,5-7H2,1-4H3;4-7H,3H2,1-2H3;4-7H,3H2,1-2H3,(H2,18,20);2-5,7H,6H2,1H3,(H,15,17);2-5,7-8H,6H2,1H3,(H,15,16);2-4,13-14H,1H3;5H,3-4H2,1-2H3;4-5H,2H2,1H3;3*1H4;2*3H;1H;/q;;;;;;;;;;-1;;;;;;;;+1.

What are the key properties of CID 160792569?

CID 160792569 has a molecular weight of 3997.95 g/mol, XLogP of 40.29, 61 rotatable bonds, 12 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160792569 is sourced from PubChem (CID 160792569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).