CID 157318124

C49H40B3F3N13O2 — CID 157318124

IUPAC—
SMILESCCc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccccn3)nn2)cc1.[B].[B].[B]
InChIInChI=1S/C17H13F3N4.C17H14N4O2.C15H13N5.3B/c1-2-11-3-5-12(6-4-11)15-21-23-16(24-22-15)13-7-9-14(10-8-13)17(18,19)20;1-2-11-3-5-12(6-4-11)15-18-20-16(21-19-15)13-7-9-14(10-8-13)17(22)23;1-2-11-6-8-12(9-7-11)14-17-19-15(20-18-14)13-5-3-4-10-16-13;;;/h3-10H,2H2,1H3;3-10H,2H2,1H3,(H,22,23);3-10H,2H2,1H3;;;
InChIKeyJJERBWGHAYYGNJ-UHFFFAOYSA-N
MW932.38 g/mol
LogP8.46
Rot. Bonds10

About CID 157318124

CID 157318124 (PubChem CID 157318124) has the molecular formula C49H40B3F3N13O2 and a molecular weight of 932.38 g/mol.

Molecular Properties

Compound NameCID 157318124
PubChem CID157318124
Molecular FormulaC49H40B3F3N13O2
Molecular Weight932.38 g/mol
Exact Mass932.37
IUPAC Name—
SMILESCCc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccccn3)nn2)cc1.[B].[B].[B]
InChIInChI=1S/C17H13F3N4.C17H14N4O2.C15H13N5.3B/c1-2-11-3-5-12(6-4-11)15-21-23-16(24-22-15)13-7-9-14(10-8-13)17(18,19)20;1-2-11-3-5-12(6-4-11)15-18-20-16(21-19-15)13-7-9-14(10-8-13)17(22)23;1-2-11-6-8-12(9-7-11)14-17-19-15(20-18-14)13-5-3-4-10-16-13;;;/h3-10H,2H2,1H3;3-10H,2H2,1H3,(H,22,23);3-10H,2H2,1H3;;;
InChIKeyJJERBWGHAYYGNJ-UHFFFAOYSA-N
XLogP8.46
TPSA204.87 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.38
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157318124?
The IUPAC name of CID 157318124 (CID 157318124) is not available.
What is the SMILES notation for CID 157318124?
The canonical SMILES for CID 157318124 is CCc1ccc(-c2nnc(-c3ccc(C(=O)O)cc3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccccn3)nn2)cc1.[B].[B].[B].
What is the InChIKey of CID 157318124?
The InChIKey is JJERBWGHAYYGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4.C17H14N4O2.C15H13N5.3B/c1-2-11-3-5-12(6-4-11)15-21-23-16(24-22-15)13-7-9-14(10-8-13)17(18,19)20;1-2-11-3-5-12(6-4-11)15-18-20-16(21-19-15)13-7-9-14(10-8-13)17(22)23;1-2-11-6-8-12(9-7-11)14-17-19-15(20-18-14)13-5-3-4-10-16-13;;;/h3-10H,2H2,1H3;3-10H,2H2,1H3,(H,22,23);3-10H,2H2,1H3;;;.
What are the key properties of CID 157318124?
CID 157318124 has a molecular weight of 932.38 g/mol, XLogP of 8.46, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157318124 is sourced from PubChem (CID 157318124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).