CID 159304540

C171H177B3Br2Cl4N36O20S8 — CID 159304540

IUPAC—
SMILESBrc1c[nH]c2ncccc12.CC.CC(=O)N1CCCN(c2cc(-c3c[nH]c4ncccc34)ncn2)CC1.CC(=O)N1CCCNCC1.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cc(Cl)ncn3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(S(C)(=O)=O)n3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.Clc1cc(Cl)ncn1.c1ccc(CCc2nccc(-c3c[nH]c4ncccc34)n2)cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C20H23BN2O4S.C19H16N4O4S2.C19H16N4O2S2.C19H16N4.C18H13ClN4O2S.C18H20N6O.C14H11BrN2O2S.C7H5BrN2.C7H14N2O.C7H6N2.2C6H12BO2.C5H5ClN2S.C4H2Cl2N2.C2H6/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-13-5-7-14(8-6-13)29(26,27)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)28(2,24)25;1-13-5-7-14(8-6-13)27(24,25)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)26-2;1-2-5-14(6-3-1)8-9-18-20-12-10-17(23-18)16-13-22-19-15(16)7-4-11-21-19;1-12-4-6-13(7-5-12)26(24,25)23-10-15(14-3-2-8-20-18(14)23)16-9-17(19)22-11-21-16;1-13(25)23-6-3-7-24(9-8-23)17-10-16(21-12-22-17)15-11-20-18-14(15)4-2-5-19-18;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;8-6-4-10-7-5(6)2-1-3-9-7;1-7(10)9-5-2-3-8-4-6-9;1-2-6-3-5-9-7(6)8-4-1;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5;5-3-1-4(6)8-2-7-3;1-2/h6-13H,1-5H3;3-12H,1-2H3;3-12H,1-2H3;1-7,10-13H,8-9H2,(H,21,22);2-11H,1H3;2,4-5,10-12H,3,6-9H2,1H3,(H,19,20);2-9H,1H3;1-4H,(H,9,10);8H,2-6H2,1H3;1-5H,(H,8,9);2*1-4H3;2-3H,1H3;1-2H;1-2H3
InChIKeyPSUOAPLWYLPWRD-UHFFFAOYSA-N
MW3647.12 g/mol
LogP32.63
Rot. Bonds23

About CID 159304540

CID 159304540 (PubChem CID 159304540) has the molecular formula C171H177B3Br2Cl4N36O20S8 and a molecular weight of 3647.12 g/mol.

Molecular Properties

Compound NameCID 159304540
PubChem CID159304540
Molecular FormulaC171H177B3Br2Cl4N36O20S8
Molecular Weight3647.12 g/mol
Exact Mass3640.91
IUPAC Name—
SMILESBrc1c[nH]c2ncccc12.CC.CC(=O)N1CCCN(c2cc(-c3c[nH]c4ncccc34)ncn2)CC1.CC(=O)N1CCCNCC1.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cc(Cl)ncn3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(S(C)(=O)=O)n3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.Clc1cc(Cl)ncn1.c1ccc(CCc2nccc(-c3c[nH]c4ncccc34)n2)cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C20H23BN2O4S.C19H16N4O4S2.C19H16N4O2S2.C19H16N4.C18H13ClN4O2S.C18H20N6O.C14H11BrN2O2S.C7H5BrN2.C7H14N2O.C7H6N2.2C6H12BO2.C5H5ClN2S.C4H2Cl2N2.C2H6/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-13-5-7-14(8-6-13)29(26,27)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)28(2,24)25;1-13-5-7-14(8-6-13)27(24,25)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)26-2;1-2-5-14(6-3-1)8-9-18-20-12-10-17(23-18)16-13-22-19-15(16)7-4-11-21-19;1-12-4-6-13(7-5-12)26(24,25)23-10-15(14-3-2-8-20-18(14)23)16-9-17(19)22-11-21-16;1-13(25)23-6-3-7-24(9-8-23)17-10-16(21-12-22-17)15-11-20-18-14(15)4-2-5-19-18;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;8-6-4-10-7-5(6)2-1-3-9-7;1-7(10)9-5-2-3-8-4-6-9;1-2-6-3-5-9-7(6)8-4-1;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5;5-3-1-4(6)8-2-7-3;1-2/h6-13H,1-5H3;3-12H,1-2H3;3-12H,1-2H3;1-7,10-13H,8-9H2,(H,21,22);2-11H,1H3;2,4-5,10-12H,3,6-9H2,1H3,(H,19,20);2-9H,1H3;1-4H,(H,9,10);8H,2-6H2,1H3;1-5H,(H,8,9);2*1-4H3;2-3H,1H3;1-2H;1-2H3
InChIKeyPSUOAPLWYLPWRD-UHFFFAOYSA-N
XLogP32.63
TPSA700.39 Ų
H-Bond Donors5
H-Bond Acceptors52
Rotatable Bonds23
Heavy Atoms244
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003647.12
LogP ≤ 532.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1052

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 159304540?
The IUPAC name of CID 159304540 (CID 159304540) is not available.
What is the SMILES notation for CID 159304540?
The canonical SMILES for CID 159304540 is Brc1c[nH]c2ncccc12.CC.CC(=O)N1CCCN(c2cc(-c3c[nH]c4ncccc34)ncn2)CC1.CC(=O)N1CCCNCC1.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cc(Cl)ncn3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(S(C)(=O)=O)n3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.Clc1cc(Cl)ncn1.c1ccc(CCc2nccc(-c3c[nH]c4ncccc34)n2)cc1.c1cnc2[nH]ccc2c1.
What is the InChIKey of CID 159304540?
The InChIKey is PSUOAPLWYLPWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O4S.C19H16N4O4S2.C19H16N4O2S2.C19H16N4.C18H13ClN4O2S.C18H20N6O.C14H11BrN2O2S.C7H5BrN2.C7H14N2O.C7H6N2.2C6H12BO2.C5H5ClN2S.C4H2Cl2N2.C2H6/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-13-5-7-14(8-6-13)29(26,27)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)28(2,24)25;1-13-5-7-14(8-6-13)27(24,25)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)26-2;1-2-5-14(6-3-1)8-9-18-20-12-10-17(23-18)16-13-22-19-15(16)7-4-11-21-19;1-12-4-6-13(7-5-12)26(24,25)23-10-15(14-3-2-8-20-18(14)23)16-9-17(19)22-11-21-16;1-13(25)23-6-3-7-24(9-8-23)17-10-16(21-12-22-17)15-11-20-18-14(15)4-2-5-19-18;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;8-6-4-10-7-5(6)2-1-3-9-7;1-7(10)9-5-2-3-8-4-6-9;1-2-6-3-5-9-7(6)8-4-1;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5;5-3-1-4(6)8-2-7-3;1-2/h6-13H,1-5H3;3-12H,1-2H3;3-12H,1-2H3;1-7,10-13H,8-9H2,(H,21,22);2-11H,1H3;2,4-5,10-12H,3,6-9H2,1H3,(H,19,20);2-9H,1H3;1-4H,(H,9,10);8H,2-6H2,1H3;1-5H,(H,8,9);2*1-4H3;2-3H,1H3;1-2H;1-2H3.
What are the key properties of CID 159304540?
CID 159304540 has a molecular weight of 3647.12 g/mol, XLogP of 32.63, 23 rotatable bonds, 5 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159304540 is sourced from PubChem (CID 159304540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).