CID 158507078

C181H204B4Br4Cl3F21N30Na2O36S2 — CID 158507078

IUPAC—
SMILESBr.CCB(O)O.CCC([O-])CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1Br.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1N.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NCc1ccc(OC)cc1.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1OC(CC)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.COc1ccc(CN)cc1.COc1ccc(CNc2cnc(-c3ccc(OC(F)(F)F)cc3OC)c(OC)n2)cc1.COc1ccc(CNc2cnc(Br)c(OC)n2)cc1.COc1ccc(CNc2cncc(Cl)n2)cc1.COc1ccc(CNc2cncc(OC)n2)cc1.COc1ccc(CNc2nc(OC)c(-c3ccc(OC(F)(F)F)cc3OC)nc2Br)cc1.C[O-].Clc1cncc(Cl)n1.[B]=NS.[B]=NS.[Na+].[Na+]
InChIInChI=1S/C23H24F3N3O4.C21H19BrF3N3O4.C21H20F3N3O4.C20H25F3N2O4.C15H14BrF3N2O3.C15H16F3N3O3.C13H14BrN3O2.C13H15N3O2.C12H12ClN3O.C8H8BF3O4.C8H11NO.C5H11O.C4H2Cl2N2.C2H7BO2.CH3O.2BHNS.BrH.2Na/c1-5-18-21(27-13-14-6-8-15(30-2)9-7-14)29-22(32-4)20(28-18)17-11-10-16(12-19(17)31-3)33-23(24,25)26;1-29-13-6-4-12(5-7-13)11-26-19-18(22)27-17(20(28-19)31-3)15-9-8-14(10-16(15)30-2)32-21(23,24)25;1-28-14-6-4-13(5-7-14)11-25-18-12-26-19(20(27-18)30-3)16-9-8-15(10-17(16)29-2)31-21(22,23)24;1-6-12(7-2)28-18-15(8-3)24-17(19(25-18)27-5)14-10-9-13(11-16(14)26-4)29-20(21,22)23;1-4-10-13(16)21-14(23-3)12(20-10)9-6-5-8(7-11(9)22-2)24-15(17,18)19;1-4-10-13(19)21-14(23-3)12(20-10)9-6-5-8(7-11(9)22-2)24-15(16,17)18;1-18-10-5-3-9(4-6-10)7-15-11-8-16-12(14)13(17-11)19-2;1-17-11-5-3-10(4-6-11)7-15-12-8-14-9-13(16-12)18-2;1-17-10-4-2-9(3-5-10)6-15-12-8-14-7-11(13)16-12;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-10-8-4-2-7(6-9)3-5-8;1-3-5(6)4-2;5-3-1-7-2-4(6)8-3;1-2-3(4)5;1-2;2*1-2-3;;;/h6-12H,5,13H2,1-4H3,(H,27,29);4-10H,11H2,1-3H3,(H,26,28);4-10,12H,11H2,1-3H3,(H,25,27);9-12H,6-8H2,1-5H3;5-7H,4H2,1-3H3;5-7H,4H2,1-3H3,(H2,19,21);3-6,8H,7H2,1-2H3,(H,15,17);3-6,8-9H,7H2,1-2H3,(H,15,16);2-5,7-8H,6H2,1H3,(H,15,16);2-4,13-14H,1H3;2-5H,6,9H2,1H3;5H,3-4H2,1-2H3;1-2H;4-5H,2H2,1H3;1H3;2*3H;1H;;/q;;;;;;;;;;;-1;;;-1;;;;2*+1
InChIKeyZAXJFTMCYDXVJM-UHFFFAOYSA-N
MW4354.09 g/mol
LogP33.02
Rot. Bonds66

About CID 158507078

CID 158507078 (PubChem CID 158507078) has the molecular formula C181H204B4Br4Cl3F21N30Na2O36S2 and a molecular weight of 4354.09 g/mol.

Molecular Properties

Compound NameCID 158507078
PubChem CID158507078
Molecular FormulaC181H204B4Br4Cl3F21N30Na2O36S2
Molecular Weight4354.09 g/mol
Exact Mass4347.01
IUPAC Name—
SMILESBr.CCB(O)O.CCC([O-])CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1Br.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1N.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NCc1ccc(OC)cc1.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1OC(CC)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.COc1ccc(CN)cc1.COc1ccc(CNc2cnc(-c3ccc(OC(F)(F)F)cc3OC)c(OC)n2)cc1.COc1ccc(CNc2cnc(Br)c(OC)n2)cc1.COc1ccc(CNc2cncc(Cl)n2)cc1.COc1ccc(CNc2cncc(OC)n2)cc1.COc1ccc(CNc2nc(OC)c(-c3ccc(OC(F)(F)F)cc3OC)nc2Br)cc1.C[O-].Clc1cncc(Cl)n1.[B]=NS.[B]=NS.[Na+].[Na+]
InChIInChI=1S/C23H24F3N3O4.C21H19BrF3N3O4.C21H20F3N3O4.C20H25F3N2O4.C15H14BrF3N2O3.C15H16F3N3O3.C13H14BrN3O2.C13H15N3O2.C12H12ClN3O.C8H8BF3O4.C8H11NO.C5H11O.C4H2Cl2N2.C2H7BO2.CH3O.2BHNS.BrH.2Na/c1-5-18-21(27-13-14-6-8-15(30-2)9-7-14)29-22(32-4)20(28-18)17-11-10-16(12-19(17)31-3)33-23(24,25)26;1-29-13-6-4-12(5-7-13)11-26-19-18(22)27-17(20(28-19)31-3)15-9-8-14(10-16(15)30-2)32-21(23,24)25;1-28-14-6-4-13(5-7-14)11-25-18-12-26-19(20(27-18)30-3)16-9-8-15(10-17(16)29-2)31-21(22,23)24;1-6-12(7-2)28-18-15(8-3)24-17(19(25-18)27-5)14-10-9-13(11-16(14)26-4)29-20(21,22)23;1-4-10-13(16)21-14(23-3)12(20-10)9-6-5-8(7-11(9)22-2)24-15(17,18)19;1-4-10-13(19)21-14(23-3)12(20-10)9-6-5-8(7-11(9)22-2)24-15(16,17)18;1-18-10-5-3-9(4-6-10)7-15-11-8-16-12(14)13(17-11)19-2;1-17-11-5-3-10(4-6-11)7-15-12-8-14-9-13(16-12)18-2;1-17-10-4-2-9(3-5-10)6-15-12-8-14-7-11(13)16-12;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-10-8-4-2-7(6-9)3-5-8;1-3-5(6)4-2;5-3-1-7-2-4(6)8-3;1-2-3(4)5;1-2;2*1-2-3;;;/h6-12H,5,13H2,1-4H3,(H,27,29);4-10H,11H2,1-3H3,(H,26,28);4-10,12H,11H2,1-3H3,(H,25,27);9-12H,6-8H2,1-5H3;5-7H,4H2,1-3H3;5-7H,4H2,1-3H3,(H2,19,21);3-6,8H,7H2,1-2H3,(H,15,17);3-6,8-9H,7H2,1-2H3,(H,15,16);2-5,7-8H,6H2,1H3,(H,15,16);2-4,13-14H,1H3;2-5H,6,9H2,1H3;5H,3-4H2,1-2H3;1-2H;4-5H,2H2,1H3;1H3;2*3H;1H;;/q;;;;;;;;;;;-1;;;-1;;;;2*+1
InChIKeyZAXJFTMCYDXVJM-UHFFFAOYSA-N
XLogP33.02
TPSA810.68 Ų
H-Bond Donors14
H-Bond Acceptors68
Rotatable Bonds66
Heavy Atoms283
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004354.09
LogP ≤ 533.02
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158507078?
The IUPAC name of CID 158507078 (CID 158507078) is not available.
What is the SMILES notation for CID 158507078?
The canonical SMILES for CID 158507078 is Br.CCB(O)O.CCC([O-])CC.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1Br.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1N.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NCc1ccc(OC)cc1.CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1OC(CC)CC.COc1cc(OC(F)(F)F)ccc1B(O)O.COc1ccc(CN)cc1.COc1ccc(CNc2cnc(-c3ccc(OC(F)(F)F)cc3OC)c(OC)n2)cc1.COc1ccc(CNc2cnc(Br)c(OC)n2)cc1.COc1ccc(CNc2cncc(Cl)n2)cc1.COc1ccc(CNc2cncc(OC)n2)cc1.COc1ccc(CNc2nc(OC)c(-c3ccc(OC(F)(F)F)cc3OC)nc2Br)cc1.C[O-].Clc1cncc(Cl)n1.[B]=NS.[B]=NS.[Na+].[Na+].
What is the InChIKey of CID 158507078?
The InChIKey is ZAXJFTMCYDXVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4.C21H19BrF3N3O4.C21H20F3N3O4.C20H25F3N2O4.C15H14BrF3N2O3.C15H16F3N3O3.C13H14BrN3O2.C13H15N3O2.C12H12ClN3O.C8H8BF3O4.C8H11NO.C5H11O.C4H2Cl2N2.C2H7BO2.CH3O.2BHNS.BrH.2Na/c1-5-18-21(27-13-14-6-8-15(30-2)9-7-14)29-22(32-4)20(28-18)17-11-10-16(12-19(17)31-3)33-23(24,25)26;1-29-13-6-4-12(5-7-13)11-26-19-18(22)27-17(20(28-19)31-3)15-9-8-14(10-16(15)30-2)32-21(23,24)25;1-28-14-6-4-13(5-7-14)11-25-18-12-26-19(20(27-18)30-3)16-9-8-15(10-17(16)29-2)31-21(22,23)24;1-6-12(7-2)28-18-15(8-3)24-17(19(25-18)27-5)14-10-9-13(11-16(14)26-4)29-20(21,22)23;1-4-10-13(16)21-14(23-3)12(20-10)9-6-5-8(7-11(9)22-2)24-15(17,18)19;1-4-10-13(19)21-14(23-3)12(20-10)9-6-5-8(7-11(9)22-2)24-15(16,17)18;1-18-10-5-3-9(4-6-10)7-15-11-8-16-12(14)13(17-11)19-2;1-17-11-5-3-10(4-6-11)7-15-12-8-14-9-13(16-12)18-2;1-17-10-4-2-9(3-5-10)6-15-12-8-14-7-11(13)16-12;1-15-7-4-5(16-8(10,11)12)2-3-6(7)9(13)14;1-10-8-4-2-7(6-9)3-5-8;1-3-5(6)4-2;5-3-1-7-2-4(6)8-3;1-2-3(4)5;1-2;2*1-2-3;;;/h6-12H,5,13H2,1-4H3,(H,27,29);4-10H,11H2,1-3H3,(H,26,28);4-10,12H,11H2,1-3H3,(H,25,27);9-12H,6-8H2,1-5H3;5-7H,4H2,1-3H3;5-7H,4H2,1-3H3,(H2,19,21);3-6,8H,7H2,1-2H3,(H,15,17);3-6,8-9H,7H2,1-2H3,(H,15,16);2-5,7-8H,6H2,1H3,(H,15,16);2-4,13-14H,1H3;2-5H,6,9H2,1H3;5H,3-4H2,1-2H3;1-2H;4-5H,2H2,1H3;1H3;2*3H;1H;;/q;;;;;;;;;;;-1;;;-1;;;;2*+1.
What are the key properties of CID 158507078?
CID 158507078 has a molecular weight of 4354.09 g/mol, XLogP of 33.02, 66 rotatable bonds, 14 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158507078 is sourced from PubChem (CID 158507078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).