CID 159969152

C106H107BBrClN18O15S10 — CID 159969152

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cccc(C#N)c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cccc(C#N)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cccc(C#N)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1cccc(NC(=O)[C@@H]2CCN2)n1.Cl.N#Cc1cccc(Br)c1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C28H24N6O3.C22H21N3O3.C21H29BN2O5.C18H13N3O3.C10H13N3O.C7H4BrN.ClH.S4.S3.S2.H2S/c1-17-5-3-8-25(30-17)31-28(37)24-11-12-33(24)26(36)16-34-23-10-9-21(14-22(23)27(32-34)18(2)35)20-7-4-6-19(13-20)15-29;1-14(26)21-18-11-17(16-7-5-6-15(10-16)12-23)8-9-19(18)25(24-21)13-20(27)28-22(2,3)4;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-11(22)18-15-8-14(13-4-2-3-12(7-13)9-19)5-6-16(15)21(20-18)10-17(23)24;1-7-3-2-4-9(12-7)13-10(14)8-5-6-11-8;8-7-3-1-2-6(4-7)5-9;;1-3-4-2;1-3-2;1-2;/h3-10,13-14,24H,11-12,16H2,1-2H3,(H,30,31,37);5-11H,13H2,1-4H3;9-11H,12H2,1-8H3;2-8H,10H2,1H3,(H,23,24);2-4,8,11H,5-6H2,1H3,(H,12,13,14);1-4H;1H;;;;1H2/t24-;;;;8-;;;;;;/m0...0....../s1
InChIKeyGCINATPWTOAWOT-BYJYYBPOSA-N
MW2319.97 g/mol
LogP17.11
Rot. Bonds20

About CID 159969152

CID 159969152 (PubChem CID 159969152) has the molecular formula C106H107BBrClN18O15S10 and a molecular weight of 2319.97 g/mol.

Molecular Properties

Compound NameCID 159969152
PubChem CID159969152
Molecular FormulaC106H107BBrClN18O15S10
Molecular Weight2319.97 g/mol
Exact Mass2316.43
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cccc(C#N)c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cccc(C#N)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cccc(C#N)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1cccc(NC(=O)[C@@H]2CCN2)n1.Cl.N#Cc1cccc(Br)c1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C28H24N6O3.C22H21N3O3.C21H29BN2O5.C18H13N3O3.C10H13N3O.C7H4BrN.ClH.S4.S3.S2.H2S/c1-17-5-3-8-25(30-17)31-28(37)24-11-12-33(24)26(36)16-34-23-10-9-21(14-22(23)27(32-34)18(2)35)20-7-4-6-19(13-20)15-29;1-14(26)21-18-11-17(16-7-5-6-15(10-16)12-23)8-9-19(18)25(24-21)13-20(27)28-22(2,3)4;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-11(22)18-15-8-14(13-4-2-3-12(7-13)9-19)5-6-16(15)21(20-18)10-17(23)24;1-7-3-2-4-9(12-7)13-10(14)8-5-6-11-8;8-7-3-1-2-6(4-7)5-9;;1-3-4-2;1-3-2;1-2;/h3-10,13-14,24H,11-12,16H2,1-2H3,(H,30,31,37);5-11H,13H2,1-4H3;9-11H,12H2,1-8H3;2-8H,10H2,1H3,(H,23,24);2-4,8,11H,5-6H2,1H3,(H,12,13,14);1-4H;1H;;;;1H2/t24-;;;;8-;;;;;;/m0...0....../s1
InChIKeyGCINATPWTOAWOT-BYJYYBPOSA-N
XLogP17.11
TPSA459.40 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds20
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002319.97
LogP ≤ 517.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

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 159969152?
The IUPAC name of CID 159969152 (CID 159969152) is not available.
What is the SMILES notation for CID 159969152?
The canonical SMILES for CID 159969152 is CC(=O)c1nn(CC(=O)N2CC[C@H]2C(=O)Nc2cccc(C)n2)c2ccc(-c3cccc(C#N)c3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cccc(C#N)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(-c3cccc(C#N)c3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1cccc(NC(=O)[C@@H]2CCN2)n1.Cl.N#Cc1cccc(Br)c1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 159969152?
The InChIKey is GCINATPWTOAWOT-BYJYYBPOSA-N. The full InChI is InChI=1S/C28H24N6O3.C22H21N3O3.C21H29BN2O5.C18H13N3O3.C10H13N3O.C7H4BrN.ClH.S4.S3.S2.H2S/c1-17-5-3-8-25(30-17)31-28(37)24-11-12-33(24)26(36)16-34-23-10-9-21(14-22(23)27(32-34)18(2)35)20-7-4-6-19(13-20)15-29;1-14(26)21-18-11-17(16-7-5-6-15(10-16)12-23)8-9-19(18)25(24-21)13-20(27)28-22(2,3)4;1-13(25)18-15-11-14(22-28-20(5,6)21(7,8)29-22)9-10-16(15)24(23-18)12-17(26)27-19(2,3)4;1-11(22)18-15-8-14(13-4-2-3-12(7-13)9-19)5-6-16(15)21(20-18)10-17(23)24;1-7-3-2-4-9(12-7)13-10(14)8-5-6-11-8;8-7-3-1-2-6(4-7)5-9;;1-3-4-2;1-3-2;1-2;/h3-10,13-14,24H,11-12,16H2,1-2H3,(H,30,31,37);5-11H,13H2,1-4H3;9-11H,12H2,1-8H3;2-8H,10H2,1H3,(H,23,24);2-4,8,11H,5-6H2,1H3,(H,12,13,14);1-4H;1H;;;;1H2/t24-;;;;8-;;;;;;/m0...0....../s1.
What are the key properties of CID 159969152?
CID 159969152 has a molecular weight of 2319.97 g/mol, XLogP of 17.11, 20 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159969152 is sourced from PubChem (CID 159969152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).