CID 159729297

C183H212B4Br4Cl3F21N30Na2O36S2 — CID 159729297

IUPAC—
SMILESBr.C.C.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.2CH4.2BHNS.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*1H4;2*3H;1H;;/q;;;;;;;;;;;-1;;;-1;;;;;;2*+1
InChIKeyDHIDCTNZEIDBNL-UHFFFAOYSA-N
MW4386.18 g/mol
LogP34.29
Rot. Bonds66

About CID 159729297

CID 159729297 (PubChem CID 159729297) has the molecular formula C183H212B4Br4Cl3F21N30Na2O36S2 and a molecular weight of 4386.18 g/mol.

Molecular Properties

Compound NameCID 159729297
PubChem CID159729297
Molecular FormulaC183H212B4Br4Cl3F21N30Na2O36S2
Molecular Weight4386.18 g/mol
Exact Mass4379.08
IUPAC Name—
SMILESBr.C.C.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.2CH4.2BHNS.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*1H4;2*3H;1H;;/q;;;;;;;;;;;-1;;;-1;;;;;;2*+1
InChIKeyDHIDCTNZEIDBNL-UHFFFAOYSA-N
XLogP34.29
TPSA810.68 Ų
H-Bond Donors14
H-Bond Acceptors68
Rotatable Bonds66
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004386.18
LogP ≤ 534.29
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 159729297?
The IUPAC name of CID 159729297 (CID 159729297) is not available.
What is the SMILES notation for CID 159729297?
The canonical SMILES for CID 159729297 is Br.C.C.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 159729297?
The InChIKey is DHIDCTNZEIDBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4.C21H19BrF3N3O4.C21H20F3N3O4.C20H25F3N2O4.C15H14BrF3N2O3.C15H16F3N3O3.C13H14BrN3O2.C13H15N3O2.C12H12ClN3O.C8H8BF3O4.C8H11NO.C5H11O.C4H2Cl2N2.C2H7BO2.CH3O.2CH4.2BHNS.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*1H4;2*3H;1H;;/q;;;;;;;;;;;-1;;;-1;;;;;;2*+1.
What are the key properties of CID 159729297?
CID 159729297 has a molecular weight of 4386.18 g/mol, XLogP of 34.29, 66 rotatable bonds, 14 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159729297 is sourced from PubChem (CID 159729297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).