CID 159913852

C113H123B3Br3IN12O17S3 — CID 159913852

IUPAC—
SMILESC#C.CC(=O)NCc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cc1.CC(=O)OC(C)=O.CCN(CC)CC.COc1cc(-c2cnc3c(c2)C(c2ccc(CNC(C)=O)cc2)=CC3)cc(C)c1C.COc1cc(B(O)O)cc(C)c1C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(CN)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.NCc1ccc(B(O)O)cc1.[B]C
InChIInChI=1S/C26H26N2O2.C23H20BrN3O3S.C21H18BrN3O2S.C14H10BrIN2O2S.C9H13BO3.C7H10BNO2.C6H15N.C4H6O3.C2H2.CH3B/c1-16-11-21(13-26(30-4)17(16)2)22-12-24-23(9-10-25(24)28-15-22)20-7-5-19(6-8-20)14-27-18(3)29;1-15-3-9-20(10-4-15)31(29,30)27-14-22(21-11-19(24)13-26-23(21)27)18-7-5-17(6-8-18)12-25-16(2)28;1-14-2-8-18(9-3-14)28(26,27)25-13-20(16-6-4-15(11-23)5-7-16)19-10-17(22)12-24-21(19)25;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-6-4-8(10(11)12)5-9(13-3)7(6)2;9-5-6-1-3-7(4-2-6)8(10)11;1-4-7(5-2)6-3;1-3(5)7-4(2)6;2*1-2/h5-9,11-13,15H,10,14H2,1-4H3,(H,27,29);3-11,13-14H,12H2,1-2H3,(H,25,28);2-10,12-13H,11,23H2,1H3;2-8H,1H3;4-5,11-12H,1-3H3;1-4,10-11H,5,9H2;4-6H2,1-3H3;1-2H3;1-2H;1H3
InChIKeyVRCRXTXYSIPKHM-UHFFFAOYSA-N
MW2416.55 g/mol
LogP18.78
Rot. Bonds23

About CID 159913852

CID 159913852 (PubChem CID 159913852) has the molecular formula C113H123B3Br3IN12O17S3 and a molecular weight of 2416.55 g/mol.

Molecular Properties

Compound NameCID 159913852
PubChem CID159913852
Molecular FormulaC113H123B3Br3IN12O17S3
Molecular Weight2416.55 g/mol
Exact Mass2412.52
IUPAC Name—
SMILESC#C.CC(=O)NCc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cc1.CC(=O)OC(C)=O.CCN(CC)CC.COc1cc(-c2cnc3c(c2)C(c2ccc(CNC(C)=O)cc2)=CC3)cc(C)c1C.COc1cc(B(O)O)cc(C)c1C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(CN)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.NCc1ccc(B(O)O)cc1.[B]C
InChIInChI=1S/C26H26N2O2.C23H20BrN3O3S.C21H18BrN3O2S.C14H10BrIN2O2S.C9H13BO3.C7H10BNO2.C6H15N.C4H6O3.C2H2.CH3B/c1-16-11-21(13-26(30-4)17(16)2)22-12-24-23(9-10-25(24)28-15-22)20-7-5-19(6-8-20)14-27-18(3)29;1-15-3-9-20(10-4-15)31(29,30)27-14-22(21-11-19(24)13-26-23(21)27)18-7-5-17(6-8-18)12-25-16(2)28;1-14-2-8-18(9-3-14)28(26,27)25-13-20(16-6-4-15(11-23)5-7-16)19-10-17(22)12-24-21(19)25;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-6-4-8(10(11)12)5-9(13-3)7(6)2;9-5-6-1-3-7(4-2-6)8(10)11;1-4-7(5-2)6-3;1-3(5)7-4(2)6;2*1-2/h5-9,11-13,15H,10,14H2,1-4H3,(H,27,29);3-11,13-14H,12H2,1-2H3,(H,25,28);2-10,12-13H,11,23H2,1H3;2-8H,1H3;4-5,11-12H,1-3H3;1-4,10-11H,5,9H2;4-6H2,1-3H3;1-2H3;1-2H;1H3
InChIKeyVRCRXTXYSIPKHM-UHFFFAOYSA-N
XLogP18.78
TPSA425.00 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds23
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002416.55
LogP ≤ 518.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 159913852?
The IUPAC name of CID 159913852 (CID 159913852) is not available.
What is the SMILES notation for CID 159913852?
The canonical SMILES for CID 159913852 is C#C.CC(=O)NCc1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)cc1.CC(=O)OC(C)=O.CCN(CC)CC.COc1cc(-c2cnc3c(c2)C(c2ccc(CNC(C)=O)cc2)=CC3)cc(C)c1C.COc1cc(B(O)O)cc(C)c1C.Cc1ccc(S(=O)(=O)n2cc(-c3ccc(CN)cc3)c3cc(Br)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(Br)cnc32)cc1.NCc1ccc(B(O)O)cc1.[B]C.
What is the InChIKey of CID 159913852?
The InChIKey is VRCRXTXYSIPKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2.C23H20BrN3O3S.C21H18BrN3O2S.C14H10BrIN2O2S.C9H13BO3.C7H10BNO2.C6H15N.C4H6O3.C2H2.CH3B/c1-16-11-21(13-26(30-4)17(16)2)22-12-24-23(9-10-25(24)28-15-22)20-7-5-19(6-8-20)14-27-18(3)29;1-15-3-9-20(10-4-15)31(29,30)27-14-22(21-11-19(24)13-26-23(21)27)18-7-5-17(6-8-18)12-25-16(2)28;1-14-2-8-18(9-3-14)28(26,27)25-13-20(16-6-4-15(11-23)5-7-16)19-10-17(22)12-24-21(19)25;1-9-2-4-11(5-3-9)21(19,20)18-8-13(16)12-6-10(15)7-17-14(12)18;1-6-4-8(10(11)12)5-9(13-3)7(6)2;9-5-6-1-3-7(4-2-6)8(10)11;1-4-7(5-2)6-3;1-3(5)7-4(2)6;2*1-2/h5-9,11-13,15H,10,14H2,1-4H3,(H,27,29);3-11,13-14H,12H2,1-2H3,(H,25,28);2-10,12-13H,11,23H2,1H3;2-8H,1H3;4-5,11-12H,1-3H3;1-4,10-11H,5,9H2;4-6H2,1-3H3;1-2H3;1-2H;1H3.
What are the key properties of CID 159913852?
CID 159913852 has a molecular weight of 2416.55 g/mol, XLogP of 18.78, 23 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159913852 is sourced from PubChem (CID 159913852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).