CID 158042219

C86H76B2Br4N16Na2O15SU — CID 158042219

IUPAC—
SMILESBrc1cnc2[nH]cc(-c3cnco3)c2c1.C.CN(C)C(=O)n1cc(-c2cnco2)c2cc(Br)cnc21.CN(C)C(=O)n1cc(C=O)c2cc(Br)cnc21.O.O=Cc1c[nH]c2ncc(Br)cc12.OB(O)c1ccccc1Oc1ccccc1.[2H][B].[C-]#[N+]CS(=O)c1ccc(C)cc1.[Na+].[Na+].[OH-].[OH-].[U].c1ccc(Oc2ccccc2-c2cnc3[nH]cc(-c4cnco4)c3c2)cc1
InChIInChI=1S/C22H15N3O2.C13H11BrN4O2.C12H11BO3.C11H10BrN3O2.C10H6BrN3O.C9H9NOS.C8H5BrN2O.CH4.BH.2Na.3H2O.U/c1-2-6-16(7-3-1)27-20-9-5-4-8-17(20)15-10-18-19(21-13-23-14-26-21)12-25-22(18)24-11-15;1-17(2)13(19)18-6-10(11-5-15-7-20-11)9-3-8(14)4-16-12(9)18;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;1-14(2)11(17)15-5-7(6-16)9-3-8(12)4-13-10(9)15;11-6-1-7-8(9-4-12-5-15-9)3-14-10(7)13-2-6;1-8-3-5-9(6-4-8)12(11)7-10-2;9-6-1-7-5(4-12)2-10-8(7)11-3-6;;;;;;;;/h1-14H,(H,24,25);3-7H,1-2H3;1-9,14-15H;3-6H,1-2H3;1-5H,(H,13,14);3-6H,7H2,1H3;1-4H,(H,10,11);1H4;1H;;;3*1H2;/q;;;;;;;;;2*+1;;;;/p-2/i;;;;;;;;1D;;;;;;
InChIKeyOYGGUGMLANIJKB-SMRISJSNSA-L
MW2231.97 g/mol
LogP11.88
Rot. Bonds13

About CID 158042219

CID 158042219 (PubChem CID 158042219) has the molecular formula C86H76B2Br4N16Na2O15SU and a molecular weight of 2231.97 g/mol.

Molecular Properties

Compound NameCID 158042219
PubChem CID158042219
Molecular FormulaC86H76B2Br4N16Na2O15SU
Molecular Weight2231.97 g/mol
Exact Mass2227.27
IUPAC Name—
SMILESBrc1cnc2[nH]cc(-c3cnco3)c2c1.C.CN(C)C(=O)n1cc(-c2cnco2)c2cc(Br)cnc21.CN(C)C(=O)n1cc(C=O)c2cc(Br)cnc21.O.O=Cc1c[nH]c2ncc(Br)cc12.OB(O)c1ccccc1Oc1ccccc1.[2H][B].[C-]#[N+]CS(=O)c1ccc(C)cc1.[Na+].[Na+].[OH-].[OH-].[U].c1ccc(Oc2ccccc2-c2cnc3[nH]cc(-c4cnco4)c3c2)cc1
InChIInChI=1S/C22H15N3O2.C13H11BrN4O2.C12H11BO3.C11H10BrN3O2.C10H6BrN3O.C9H9NOS.C8H5BrN2O.CH4.BH.2Na.3H2O.U/c1-2-6-16(7-3-1)27-20-9-5-4-8-17(20)15-10-18-19(21-13-23-14-26-21)12-25-22(18)24-11-15;1-17(2)13(19)18-6-10(11-5-15-7-20-11)9-3-8(14)4-16-12(9)18;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;1-14(2)11(17)15-5-7(6-16)9-3-8(12)4-13-10(9)15;11-6-1-7-8(9-4-12-5-15-9)3-14-10(7)13-2-6;1-8-3-5-9(6-4-8)12(11)7-10-2;9-6-1-7-5(4-12)2-10-8(7)11-3-6;;;;;;;;/h1-14H,(H,24,25);3-7H,1-2H3;1-9,14-15H;3-6H,1-2H3;1-5H,(H,13,14);3-6H,7H2,1H3;1-4H,(H,10,11);1H4;1H;;;3*1H2;/q;;;;;;;;;2*+1;;;;/p-2/i;;;;;;;;1D;;;;;;
InChIKeyOYGGUGMLANIJKB-SMRISJSNSA-L
XLogP11.88
TPSA446.38 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds13
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002231.97
LogP ≤ 511.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine;[3-[2-(benzenesulfonyl)-3H-pyrazol-2-ium-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-bromo-3-(furan-3-yl)-1H-pyrrolo[2,3-b]pyridine;[5-bromo-3-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-trimethylsilane;5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole
CID 159045034
5-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-oxazole;(2-phenoxyphenyl)boronic acid;5-[5-(2-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole
CID 162036117

Frequently Asked Questions

What is the IUPAC name of CID 158042219?
The IUPAC name of CID 158042219 (CID 158042219) is not available.
What is the SMILES notation for CID 158042219?
The canonical SMILES for CID 158042219 is Brc1cnc2[nH]cc(-c3cnco3)c2c1.C.CN(C)C(=O)n1cc(-c2cnco2)c2cc(Br)cnc21.CN(C)C(=O)n1cc(C=O)c2cc(Br)cnc21.O.O=Cc1c[nH]c2ncc(Br)cc12.OB(O)c1ccccc1Oc1ccccc1.[2H][B].[C-]#[N+]CS(=O)c1ccc(C)cc1.[Na+].[Na+].[OH-].[OH-].[U].c1ccc(Oc2ccccc2-c2cnc3[nH]cc(-c4cnco4)c3c2)cc1.
What is the InChIKey of CID 158042219?
The InChIKey is OYGGUGMLANIJKB-SMRISJSNSA-L. The full InChI is InChI=1S/C22H15N3O2.C13H11BrN4O2.C12H11BO3.C11H10BrN3O2.C10H6BrN3O.C9H9NOS.C8H5BrN2O.CH4.BH.2Na.3H2O.U/c1-2-6-16(7-3-1)27-20-9-5-4-8-17(20)15-10-18-19(21-13-23-14-26-21)12-25-22(18)24-11-15;1-17(2)13(19)18-6-10(11-5-15-7-20-11)9-3-8(14)4-16-12(9)18;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;1-14(2)11(17)15-5-7(6-16)9-3-8(12)4-13-10(9)15;11-6-1-7-8(9-4-12-5-15-9)3-14-10(7)13-2-6;1-8-3-5-9(6-4-8)12(11)7-10-2;9-6-1-7-5(4-12)2-10-8(7)11-3-6;;;;;;;;/h1-14H,(H,24,25);3-7H,1-2H3;1-9,14-15H;3-6H,1-2H3;1-5H,(H,13,14);3-6H,7H2,1H3;1-4H,(H,10,11);1H4;1H;;;3*1H2;/q;;;;;;;;;2*+1;;;;/p-2/i;;;;;;;;1D;;;;;;.
What are the key properties of CID 158042219?
CID 158042219 has a molecular weight of 2231.97 g/mol, XLogP of 11.88, 13 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158042219 is sourced from PubChem (CID 158042219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).