CID 159012328

C111H129B3Br2IN15O24 — CID 159012328

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(CO)c2)OC1(C)C.N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)c(CO)c4)nn23)cc1.O=C(O)c1ccc(Br)cc1CO.O=C(c1ccc(-c2ccc3ncc(I)n3n2)cc1CO)N1CCOCC1.O=C(c1ccc(-c2ccc3nccn3n2)cc1CO)N1CCOCC1.O=C(c1ccc(Br)cc1CO)N1CCOCC1.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H21N5O3.C18H26BNO5.C18H17IN4O3.C18H18N4O3.C12H14BrNO3.C8H7BrO3.C6H12B2O2.C6H14O2/c26-14-17-1-3-18(4-2-17)23-15-27-24-8-7-22(28-30(23)24)19-5-6-21(20(13-19)16-31)25(32)29-9-11-33-12-10-29;1-17(2)18(3,4)25-19(24-17)14-5-6-15(13(11-14)12-21)16(22)20-7-9-23-10-8-20;19-16-10-20-17-4-3-15(21-23(16)17)12-1-2-14(13(9-12)11-24)18(25)22-5-7-26-8-6-22;23-12-14-11-13(16-3-4-17-19-5-6-22(17)20-16)1-2-15(14)18(24)21-7-9-25-10-8-21;13-10-1-2-11(9(7-10)8-15)12(16)14-3-5-17-6-4-14;9-6-1-2-7(8(11)12)5(3-6)4-10;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8/h1-8,13,15,31H,9-12,16H2;5-6,11,21H,7-10,12H2,1-4H3;1-4,9-10,24H,5-8,11H2;1-6,11,23H,7-10,12H2;1-2,7,15H,3-6,8H2;1-3,10H,4H2,(H,11,12);1-4H3;7-8H,1-4H3
InChIKeyGLKNSBBONMYQGB-UHFFFAOYSA-N
MW2376.48 g/mol
LogP11.50
Rot. Bonds18

About CID 159012328

CID 159012328 (PubChem CID 159012328) has the molecular formula C111H129B3Br2IN15O24 and a molecular weight of 2376.48 g/mol.

Molecular Properties

Compound NameCID 159012328
PubChem CID159012328
Molecular FormulaC111H129B3Br2IN15O24
Molecular Weight2376.48 g/mol
Exact Mass2373.70
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(CO)c2)OC1(C)C.N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)c(CO)c4)nn23)cc1.O=C(O)c1ccc(Br)cc1CO.O=C(c1ccc(-c2ccc3ncc(I)n3n2)cc1CO)N1CCOCC1.O=C(c1ccc(-c2ccc3nccn3n2)cc1CO)N1CCOCC1.O=C(c1ccc(Br)cc1CO)N1CCOCC1.[B]B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H21N5O3.C18H26BNO5.C18H17IN4O3.C18H18N4O3.C12H14BrNO3.C8H7BrO3.C6H12B2O2.C6H14O2/c26-14-17-1-3-18(4-2-17)23-15-27-24-8-7-22(28-30(23)24)19-5-6-21(20(13-19)16-31)25(32)29-9-11-33-12-10-29;1-17(2)18(3,4)25-19(24-17)14-5-6-15(13(11-14)12-21)16(22)20-7-9-23-10-8-20;19-16-10-20-17-4-3-15(21-23(16)17)12-1-2-14(13(9-12)11-24)18(25)22-5-7-26-8-6-22;23-12-14-11-13(16-3-4-17-19-5-6-22(17)20-16)1-2-15(14)18(24)21-7-9-25-10-8-21;13-10-1-2-11(9(7-10)8-15)12(16)14-3-5-17-6-4-14;9-6-1-2-7(8(11)12)5(3-6)4-10;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8/h1-8,13,15,31H,9-12,16H2;5-6,11,21H,7-10,12H2,1-4H3;1-4,9-10,24H,5-8,11H2;1-6,11,23H,7-10,12H2;1-2,7,15H,3-6,8H2;1-3,10H,4H2,(H,11,12);1-4H3;7-8H,1-4H3
InChIKeyGLKNSBBONMYQGB-UHFFFAOYSA-N
XLogP11.50
TPSA498.12 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002376.48
LogP ≤ 511.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159012328?
The IUPAC name of CID 159012328 (CID 159012328) is not available.
What is the SMILES notation for CID 159012328?
The canonical SMILES for CID 159012328 is CC(C)(O)C(C)(C)O.CC1(C)OB(c2ccc(C(=O)N3CCOCC3)c(CO)c2)OC1(C)C.N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)c(CO)c4)nn23)cc1.O=C(O)c1ccc(Br)cc1CO.O=C(c1ccc(-c2ccc3ncc(I)n3n2)cc1CO)N1CCOCC1.O=C(c1ccc(-c2ccc3nccn3n2)cc1CO)N1CCOCC1.O=C(c1ccc(Br)cc1CO)N1CCOCC1.[B]B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 159012328?
The InChIKey is GLKNSBBONMYQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3.C18H26BNO5.C18H17IN4O3.C18H18N4O3.C12H14BrNO3.C8H7BrO3.C6H12B2O2.C6H14O2/c26-14-17-1-3-18(4-2-17)23-15-27-24-8-7-22(28-30(23)24)19-5-6-21(20(13-19)16-31)25(32)29-9-11-33-12-10-29;1-17(2)18(3,4)25-19(24-17)14-5-6-15(13(11-14)12-21)16(22)20-7-9-23-10-8-20;19-16-10-20-17-4-3-15(21-23(16)17)12-1-2-14(13(9-12)11-24)18(25)22-5-7-26-8-6-22;23-12-14-11-13(16-3-4-17-19-5-6-22(17)20-16)1-2-15(14)18(24)21-7-9-25-10-8-21;13-10-1-2-11(9(7-10)8-15)12(16)14-3-5-17-6-4-14;9-6-1-2-7(8(11)12)5(3-6)4-10;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8/h1-8,13,15,31H,9-12,16H2;5-6,11,21H,7-10,12H2,1-4H3;1-4,9-10,24H,5-8,11H2;1-6,11,23H,7-10,12H2;1-2,7,15H,3-6,8H2;1-3,10H,4H2,(H,11,12);1-4H3;7-8H,1-4H3.
What are the key properties of CID 159012328?
CID 159012328 has a molecular weight of 2376.48 g/mol, XLogP of 11.50, 18 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159012328 is sourced from PubChem (CID 159012328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).