CID 157349519

C70H93B2BrN9O17S — CID 157349519

IUPAC—
SMILESC.CC1(C)OB(C2=CCOCC2)OC1(C)C.COc1ccc(O)c(Br)n1.COc1ccc(O)c(C2=CCOCC2)n1.COc1ccc(O)c(C2CCOCC2)n1.COc1ccc(O)cn1.COc1ccc(Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)c(C2CCOCC2)n1.[B]=NS
InChIInChI=1S/C24H28N4O4.C11H19BO3.C11H15NO3.C11H13NO3.C6H6BrNO2.C6H7NO2.CH4.BHNS/c1-24(2,29)20-14-17(6-10-25-20)27-21-15-18(7-11-26-21)32-19-4-5-22(30-3)28-23(19)16-8-12-31-13-9-16;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;2*1-14-10-3-2-9(13)11(12-10)8-4-6-15-7-5-8;1-10-5-3-2-4(9)6(7)8-5;1-9-6-3-2-5(8)4-7-6;;1-2-3/h4-7,10-11,14-16,29H,8-9,12-13H2,1-3H3,(H,25,26,27);5H,6-8H2,1-4H3;2-3,8,13H,4-7H2,1H3;2-4,13H,5-7H2,1H3;2-3,9H,1H3;2-4,8H,1H3;1H4;3H
InChIKeyGQKKDOFCMOUIPN-UHFFFAOYSA-N
MW1466.15 g/mol
LogP12.96
Rot. Bonds14

About CID 157349519

CID 157349519 (PubChem CID 157349519) has the molecular formula C70H93B2BrN9O17S and a molecular weight of 1466.15 g/mol.

Molecular Properties

Compound NameCID 157349519
PubChem CID157349519
Molecular FormulaC70H93B2BrN9O17S
Molecular Weight1466.15 g/mol
Exact Mass1464.58
IUPAC Name—
SMILESC.CC1(C)OB(C2=CCOCC2)OC1(C)C.COc1ccc(O)c(Br)n1.COc1ccc(O)c(C2=CCOCC2)n1.COc1ccc(O)c(C2CCOCC2)n1.COc1ccc(O)cn1.COc1ccc(Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)c(C2CCOCC2)n1.[B]=NS
InChIInChI=1S/C24H28N4O4.C11H19BO3.C11H15NO3.C11H13NO3.C6H6BrNO2.C6H7NO2.CH4.BHNS/c1-24(2,29)20-14-17(6-10-25-20)27-21-15-18(7-11-26-21)32-19-4-5-22(30-3)28-23(19)16-8-12-31-13-9-16;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;2*1-14-10-3-2-9(13)11(12-10)8-4-6-15-7-5-8;1-10-5-3-2-4(9)6(7)8-5;1-9-6-3-2-5(8)4-7-6;;1-2-3/h4-7,10-11,14-16,29H,8-9,12-13H2,1-3H3,(H,25,26,27);5H,6-8H2,1-4H3;2-3,8,13H,4-7H2,1H3;2-4,13H,5-7H2,1H3;2-3,9H,1H3;2-4,8H,1H3;1H4;3H
InChIKeyGQKKDOFCMOUIPN-UHFFFAOYSA-N
XLogP12.96
TPSA326.53 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001466.15
LogP ≤ 512.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157349519?
The IUPAC name of CID 157349519 (CID 157349519) is not available.
What is the SMILES notation for CID 157349519?
The canonical SMILES for CID 157349519 is C.CC1(C)OB(C2=CCOCC2)OC1(C)C.COc1ccc(O)c(Br)n1.COc1ccc(O)c(C2=CCOCC2)n1.COc1ccc(O)c(C2CCOCC2)n1.COc1ccc(O)cn1.COc1ccc(Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)c(C2CCOCC2)n1.[B]=NS.
What is the InChIKey of CID 157349519?
The InChIKey is GQKKDOFCMOUIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4.C11H19BO3.C11H15NO3.C11H13NO3.C6H6BrNO2.C6H7NO2.CH4.BHNS/c1-24(2,29)20-14-17(6-10-25-20)27-21-15-18(7-11-26-21)32-19-4-5-22(30-3)28-23(19)16-8-12-31-13-9-16;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;2*1-14-10-3-2-9(13)11(12-10)8-4-6-15-7-5-8;1-10-5-3-2-4(9)6(7)8-5;1-9-6-3-2-5(8)4-7-6;;1-2-3/h4-7,10-11,14-16,29H,8-9,12-13H2,1-3H3,(H,25,26,27);5H,6-8H2,1-4H3;2-3,8,13H,4-7H2,1H3;2-4,13H,5-7H2,1H3;2-3,9H,1H3;2-4,8H,1H3;1H4;3H.
What are the key properties of CID 157349519?
CID 157349519 has a molecular weight of 1466.15 g/mol, XLogP of 12.96, 14 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157349519 is sourced from PubChem (CID 157349519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).