CID 159486120

C121H132B2BrIKN22O15S3 — CID 159486120

IUPAC—
SMILESBrc1cnc2cccnn12.C#CC#CC.C#CC#CC#CC.CC#CC#CC#CC.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Cc1ccc(S(=O)(=O)n2cc(-c3cnc4cccnn34)c3c(N4CCOCC4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3c(N4CCOCC4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(N4CCOCC4)ccnc32)cc1.[K+].[OH-].c1cc2ncc(-c3c[nH]c4nccc(N5CCOCC5)c34)n2cn1
InChIInChI=1S/C24H30BN3O5S.C24H22N6O3S.C18H18IN3O3S.C17H16N6O.C8H6.C7H4.C6H12BO2.C6H4BrN3.C6H15N.C5H4.K.H2O/c1-17-6-8-18(9-7-17)34(29,30)28-16-19(25-32-23(2,3)24(4,5)33-25)21-20(10-11-26-22(21)28)27-12-14-31-15-13-27;1-17-4-6-18(7-5-17)34(31,32)29-16-19(21-15-26-22-3-2-9-27-30(21)22)23-20(8-10-25-24(23)29)28-11-13-33-14-12-28;1-13-2-4-14(5-3-13)26(23,24)22-12-15(19)17-16(6-7-20-18(17)22)21-8-10-25-11-9-21;1-4-19-17-16(13(1)22-5-7-24-8-6-22)12(9-21-17)14-10-20-15-2-3-18-11-23(14)15;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-5(2)6(3,4)9-7-8-5;7-5-4-8-6-2-1-3-9-10(5)6;1-4-7(5-2)6-3;1-3-5-4-2;;/h6-11,16H,12-15H2,1-5H3;2-10,15-16H,11-14H2,1H3;2-7,12H,8-11H2,1H3;1-4,9-11H,5-8H2,(H,19,21);1-2H3;1H,2H3;1-4H3;1-4H;4-6H2,1-3H3;1H,2H3;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyTUAKBBSKSRMLDL-UHFFFAOYSA-M
MW2498.26 g/mol
LogP14.09
Rot. Bonds16

About CID 159486120

CID 159486120 (PubChem CID 159486120) has the molecular formula C121H132B2BrIKN22O15S3 and a molecular weight of 2498.26 g/mol.

Molecular Properties

Compound NameCID 159486120
PubChem CID159486120
Molecular FormulaC121H132B2BrIKN22O15S3
Molecular Weight2498.26 g/mol
Exact Mass2495.75
IUPAC Name—
SMILESBrc1cnc2cccnn12.C#CC#CC.C#CC#CC#CC.CC#CC#CC#CC.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Cc1ccc(S(=O)(=O)n2cc(-c3cnc4cccnn34)c3c(N4CCOCC4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3c(N4CCOCC4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(N4CCOCC4)ccnc32)cc1.[K+].[OH-].c1cc2ncc(-c3c[nH]c4nccc(N5CCOCC5)c34)n2cn1
InChIInChI=1S/C24H30BN3O5S.C24H22N6O3S.C18H18IN3O3S.C17H16N6O.C8H6.C7H4.C6H12BO2.C6H4BrN3.C6H15N.C5H4.K.H2O/c1-17-6-8-18(9-7-17)34(29,30)28-16-19(25-32-23(2,3)24(4,5)33-25)21-20(10-11-26-22(21)28)27-12-14-31-15-13-27;1-17-4-6-18(7-5-17)34(31,32)29-16-19(21-15-26-22-3-2-9-27-30(21)22)23-20(8-10-25-24(23)29)28-11-13-33-14-12-28;1-13-2-4-14(5-3-13)26(23,24)22-12-15(19)17-16(6-7-20-18(17)22)21-8-10-25-11-9-21;1-4-19-17-16(13(1)22-5-7-24-8-6-22)12(9-21-17)14-10-20-15-2-3-18-11-23(14)15;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-5(2)6(3,4)9-7-8-5;7-5-4-8-6-2-1-3-9-10(5)6;1-4-7(5-2)6-3;1-3-5-4-2;;/h6-11,16H,12-15H2,1-5H3;2-10,15-16H,11-14H2,1H3;2-7,12H,8-11H2,1H3;1-4,9-11H,5-8H2,(H,19,21);1-2H3;1H,2H3;1-4H3;1-4H;4-6H2,1-3H3;1H,2H3;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyTUAKBBSKSRMLDL-UHFFFAOYSA-M
XLogP14.09
TPSA395.17 Ų
H-Bond Donors1
H-Bond Acceptors36
Rotatable Bonds16
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002498.26
LogP ≤ 514.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159486120?
The IUPAC name of CID 159486120 (CID 159486120) is not available.
What is the SMILES notation for CID 159486120?
The canonical SMILES for CID 159486120 is Brc1cnc2cccnn12.C#CC#CC.C#CC#CC#CC.CC#CC#CC#CC.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Cc1ccc(S(=O)(=O)n2cc(-c3cnc4cccnn34)c3c(N4CCOCC4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3c(N4CCOCC4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(N4CCOCC4)ccnc32)cc1.[K+].[OH-].c1cc2ncc(-c3c[nH]c4nccc(N5CCOCC5)c34)n2cn1.
What is the InChIKey of CID 159486120?
The InChIKey is TUAKBBSKSRMLDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30BN3O5S.C24H22N6O3S.C18H18IN3O3S.C17H16N6O.C8H6.C7H4.C6H12BO2.C6H4BrN3.C6H15N.C5H4.K.H2O/c1-17-6-8-18(9-7-17)34(29,30)28-16-19(25-32-23(2,3)24(4,5)33-25)21-20(10-11-26-22(21)28)27-12-14-31-15-13-27;1-17-4-6-18(7-5-17)34(31,32)29-16-19(21-15-26-22-3-2-9-27-30(21)22)23-20(8-10-25-24(23)29)28-11-13-33-14-12-28;1-13-2-4-14(5-3-13)26(23,24)22-12-15(19)17-16(6-7-20-18(17)22)21-8-10-25-11-9-21;1-4-19-17-16(13(1)22-5-7-24-8-6-22)12(9-21-17)14-10-20-15-2-3-18-11-23(14)15;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-5(2)6(3,4)9-7-8-5;7-5-4-8-6-2-1-3-9-10(5)6;1-4-7(5-2)6-3;1-3-5-4-2;;/h6-11,16H,12-15H2,1-5H3;2-10,15-16H,11-14H2,1H3;2-7,12H,8-11H2,1H3;1-4,9-11H,5-8H2,(H,19,21);1-2H3;1H,2H3;1-4H3;1-4H;4-6H2,1-3H3;1H,2H3;;1H2/q;;;;;;;;;;+1;/p-1.
What are the key properties of CID 159486120?
CID 159486120 has a molecular weight of 2498.26 g/mol, XLogP of 14.09, 16 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159486120 is sourced from PubChem (CID 159486120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).