CID 159136559

C141H137B2Br5Cl5N30NaO18S4 — CID 159136559

IUPAC—
SMILESCC(C)(O)C(C)(C)O.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5nc(C)n(Cc6ccc(Cl)cc6)c5n4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cn(C)c(=O)c32)cc1.Cc1nc2ncc(-c3cn(C)c(=O)c4[nH]ccc34)nc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc(Br)nc2n1Cc1ccc(Cl)cc1.NCc1ccc(Cl)cc1.Nc1ncc(Br)nc1Br.Nc1ncc(Br)nc1NCc1ccc(Cl)cc1.[B]c1cn(C)c(=O)c2c1ccn2S(=O)(=O)c1ccc(C)cc1.[Na+].[OH-]
InChIInChI=1S/C28H23ClN6O3S.C21H25BN2O5S.C21H17ClN6O.C15H13BN2O3S.C15H13BrN2O3S.C13H10BrClN4.C11H10BrClN4.C7H8ClN.C6H14O2.C4H3Br2N3.Na.H2O/c1-17-4-10-21(11-5-17)39(37,38)35-13-12-22-23(16-33(3)28(36)25(22)35)24-14-30-26-27(32-24)34(18(2)31-26)15-19-6-8-20(29)9-7-19;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-12-25-19-20(28(12)10-13-3-5-14(22)6-4-13)26-17(9-24-19)16-11-27(2)21(29)18-15(16)7-8-23-18;2*1-10-3-5-11(6-4-10)22(20,21)18-8-7-12-13(16)9-17(2)15(19)14(12)18;1-8-17-12-13(18-11(14)6-16-12)19(8)7-9-2-4-10(15)5-3-9;12-9-6-15-10(14)11(17-9)16-5-7-1-3-8(13)4-2-7;8-7-3-1-6(5-9)2-4-7;1-5(2,7)6(3,4)8;5-2-1-8-4(7)3(6)9-2;;/h4-14,16H,15H2,1-3H3;7-13H,1-6H3;3-9,11,23H,10H2,1-2H3;2*3-9H,1-2H3;2-6H,7H2,1H3;1-4,6H,5H2,(H2,14,15)(H,16,17);1-4H,5,9H2;7-8H,1-4H3;1H,(H2,7,8);;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyQLOLTVRXRLTVAB-UHFFFAOYSA-M
MW3289.51 g/mol
LogP21.32
Rot. Bonds22

About CID 159136559

CID 159136559 (PubChem CID 159136559) has the molecular formula C141H137B2Br5Cl5N30NaO18S4 and a molecular weight of 3289.51 g/mol.

Molecular Properties

Compound NameCID 159136559
PubChem CID159136559
Molecular FormulaC141H137B2Br5Cl5N30NaO18S4
Molecular Weight3289.51 g/mol
Exact Mass3280.41
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5nc(C)n(Cc6ccc(Cl)cc6)c5n4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cn(C)c(=O)c32)cc1.Cc1nc2ncc(-c3cn(C)c(=O)c4[nH]ccc34)nc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc(Br)nc2n1Cc1ccc(Cl)cc1.NCc1ccc(Cl)cc1.Nc1ncc(Br)nc1Br.Nc1ncc(Br)nc1NCc1ccc(Cl)cc1.[B]c1cn(C)c(=O)c2c1ccn2S(=O)(=O)c1ccc(C)cc1.[Na+].[OH-]
InChIInChI=1S/C28H23ClN6O3S.C21H25BN2O5S.C21H17ClN6O.C15H13BN2O3S.C15H13BrN2O3S.C13H10BrClN4.C11H10BrClN4.C7H8ClN.C6H14O2.C4H3Br2N3.Na.H2O/c1-17-4-10-21(11-5-17)39(37,38)35-13-12-22-23(16-33(3)28(36)25(22)35)24-14-30-26-27(32-24)34(18(2)31-26)15-19-6-8-20(29)9-7-19;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-12-25-19-20(28(12)10-13-3-5-14(22)6-4-13)26-17(9-24-19)16-11-27(2)21(29)18-15(16)7-8-23-18;2*1-10-3-5-11(6-4-10)22(20,21)18-8-7-12-13(16)9-17(2)15(19)14(12)18;1-8-17-12-13(18-11(14)6-16-12)19(8)7-9-2-4-10(15)5-3-9;12-9-6-15-10(14)11(17-9)16-5-7-1-3-8(13)4-2-7;8-7-3-1-6(5-9)2-4-7;1-5(2,7)6(3,4)8;5-2-1-8-4(7)3(6)9-2;;/h4-14,16H,15H2,1-3H3;7-13H,1-6H3;3-9,11,23H,10H2,1-2H3;2*3-9H,1-2H3;2-6H,7H2,1H3;1-4,6H,5H2,(H2,14,15)(H,16,17);1-4H,5,9H2;7-8H,1-4H3;1H,(H2,7,8);;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyQLOLTVRXRLTVAB-UHFFFAOYSA-M
XLogP21.32
TPSA643.44 Ų
H-Bond Donors7
H-Bond Acceptors47
Rotatable Bonds22
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003289.51
LogP ≤ 521.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159136559?
The IUPAC name of CID 159136559 (CID 159136559) is not available.
What is the SMILES notation for CID 159136559?
The canonical SMILES for CID 159136559 is CC(C)(O)C(C)(C)O.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5nc(C)n(Cc6ccc(Cl)cc6)c5n4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cn(C)c(=O)c32)cc1.Cc1nc2ncc(-c3cn(C)c(=O)c4[nH]ccc34)nc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc(Br)nc2n1Cc1ccc(Cl)cc1.NCc1ccc(Cl)cc1.Nc1ncc(Br)nc1Br.Nc1ncc(Br)nc1NCc1ccc(Cl)cc1.[B]c1cn(C)c(=O)c2c1ccn2S(=O)(=O)c1ccc(C)cc1.[Na+].[OH-].
What is the InChIKey of CID 159136559?
The InChIKey is QLOLTVRXRLTVAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23ClN6O3S.C21H25BN2O5S.C21H17ClN6O.C15H13BN2O3S.C15H13BrN2O3S.C13H10BrClN4.C11H10BrClN4.C7H8ClN.C6H14O2.C4H3Br2N3.Na.H2O/c1-17-4-10-21(11-5-17)39(37,38)35-13-12-22-23(16-33(3)28(36)25(22)35)24-14-30-26-27(32-24)34(18(2)31-26)15-19-6-8-20(29)9-7-19;1-14-7-9-15(10-8-14)30(26,27)24-12-11-16-17(13-23(6)19(25)18(16)24)22-28-20(2,3)21(4,5)29-22;1-12-25-19-20(28(12)10-13-3-5-14(22)6-4-13)26-17(9-24-19)16-11-27(2)21(29)18-15(16)7-8-23-18;2*1-10-3-5-11(6-4-10)22(20,21)18-8-7-12-13(16)9-17(2)15(19)14(12)18;1-8-17-12-13(18-11(14)6-16-12)19(8)7-9-2-4-10(15)5-3-9;12-9-6-15-10(14)11(17-9)16-5-7-1-3-8(13)4-2-7;8-7-3-1-6(5-9)2-4-7;1-5(2,7)6(3,4)8;5-2-1-8-4(7)3(6)9-2;;/h4-14,16H,15H2,1-3H3;7-13H,1-6H3;3-9,11,23H,10H2,1-2H3;2*3-9H,1-2H3;2-6H,7H2,1H3;1-4,6H,5H2,(H2,14,15)(H,16,17);1-4H,5,9H2;7-8H,1-4H3;1H,(H2,7,8);;1H2/q;;;;;;;;;;+1;/p-1.
What are the key properties of CID 159136559?
CID 159136559 has a molecular weight of 3289.51 g/mol, XLogP of 21.32, 22 rotatable bonds, 7 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159136559 is sourced from PubChem (CID 159136559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).