CID 157124252

C63H70B2BrN10O5S — CID 157124252

IUPAC—
SMILESC.C.C.C.Cc1cccc(-c2cn(C)c3ccc(-c4cccc(C(N)=O)n4)cc23)c1.Cc1cccc(B(O)O)c1.Cn1cc(Br)c2cc(-c3cccc(C(N)=O)n3)ccc21.Cn1ccc2cc(-c3cccc(C(N)=O)n3)ccc21.[B]=NS
InChIInChI=1S/C22H19N3O.C15H12BrN3O.C15H13N3O.C7H9BO2.4CH4.BHNS/c1-14-5-3-6-15(11-14)18-13-25(2)21-10-9-16(12-17(18)21)19-7-4-8-20(24-19)22(23)26;1-19-8-11(16)10-7-9(5-6-14(10)19)12-3-2-4-13(18-12)15(17)20;1-18-8-7-11-9-10(5-6-14(11)18)12-3-2-4-13(17-12)15(16)19;1-6-3-2-4-7(5-6)8(9)10;;;;;1-2-3/h3-13H,1-2H3,(H2,23,26);2-8H,1H3,(H2,17,20);2-9H,1H3,(H2,16,19);2-5,9-10H,1H3;4*1H4;3H
InChIKeyGPMDDPIYPHSJIS-UHFFFAOYSA-N
MW1180.91 g/mol
LogP12.16
Rot. Bonds8

About CID 157124252

CID 157124252 (PubChem CID 157124252) has the molecular formula C63H70B2BrN10O5S and a molecular weight of 1180.91 g/mol.

Molecular Properties

Compound NameCID 157124252
PubChem CID157124252
Molecular FormulaC63H70B2BrN10O5S
Molecular Weight1180.91 g/mol
Exact Mass1179.46
IUPAC Name—
SMILESC.C.C.C.Cc1cccc(-c2cn(C)c3ccc(-c4cccc(C(N)=O)n4)cc23)c1.Cc1cccc(B(O)O)c1.Cn1cc(Br)c2cc(-c3cccc(C(N)=O)n3)ccc21.Cn1ccc2cc(-c3cccc(C(N)=O)n3)ccc21.[B]=NS
InChIInChI=1S/C22H19N3O.C15H12BrN3O.C15H13N3O.C7H9BO2.4CH4.BHNS/c1-14-5-3-6-15(11-14)18-13-25(2)21-10-9-16(12-17(18)21)19-7-4-8-20(24-19)22(23)26;1-19-8-11(16)10-7-9(5-6-14(10)19)12-3-2-4-13(18-12)15(17)20;1-18-8-7-11-9-10(5-6-14(11)18)12-3-2-4-13(17-12)15(16)19;1-6-3-2-4-7(5-6)8(9)10;;;;;1-2-3/h3-13H,1-2H3,(H2,23,26);2-8H,1H3,(H2,17,20);2-9H,1H3,(H2,16,19);2-5,9-10H,1H3;4*1H4;3H
InChIKeyGPMDDPIYPHSJIS-UHFFFAOYSA-N
XLogP12.16
TPSA235.55 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001180.91
LogP ≤ 512.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 157124252?
The IUPAC name of CID 157124252 (CID 157124252) is not available.
What is the SMILES notation for CID 157124252?
The canonical SMILES for CID 157124252 is C.C.C.C.Cc1cccc(-c2cn(C)c3ccc(-c4cccc(C(N)=O)n4)cc23)c1.Cc1cccc(B(O)O)c1.Cn1cc(Br)c2cc(-c3cccc(C(N)=O)n3)ccc21.Cn1ccc2cc(-c3cccc(C(N)=O)n3)ccc21.[B]=NS.
What is the InChIKey of CID 157124252?
The InChIKey is GPMDDPIYPHSJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O.C15H12BrN3O.C15H13N3O.C7H9BO2.4CH4.BHNS/c1-14-5-3-6-15(11-14)18-13-25(2)21-10-9-16(12-17(18)21)19-7-4-8-20(24-19)22(23)26;1-19-8-11(16)10-7-9(5-6-14(10)19)12-3-2-4-13(18-12)15(17)20;1-18-8-7-11-9-10(5-6-14(11)18)12-3-2-4-13(17-12)15(16)19;1-6-3-2-4-7(5-6)8(9)10;;;;;1-2-3/h3-13H,1-2H3,(H2,23,26);2-8H,1H3,(H2,17,20);2-9H,1H3,(H2,16,19);2-5,9-10H,1H3;4*1H4;3H.
What are the key properties of CID 157124252?
CID 157124252 has a molecular weight of 1180.91 g/mol, XLogP of 12.16, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157124252 is sourced from PubChem (CID 157124252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).