CID 161036735

C48H39B3F3N14O2 — CID 161036735

IUPAC—
SMILESCCc1ccc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccccn3)nn2)cc1.[B].[B].[B]
InChIInChI=1S/C17H13F3N4.C16H13N5O2.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;1-2-10-3-5-11(6-4-10)14-18-20-15(21-19-14)13-8-7-12(9-17-13)16(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;3-9H,2H2,1H3,(H,22,23);3-10H,2H2,1H3;;;
InChIKeyOYKUEKXMTPBAOY-UHFFFAOYSA-N
MW933.37 g/mol
LogP7.85
Rot. Bonds10

About CID 161036735

CID 161036735 (PubChem CID 161036735) has the molecular formula C48H39B3F3N14O2 and a molecular weight of 933.37 g/mol.

Molecular Properties

Compound NameCID 161036735
PubChem CID161036735
Molecular FormulaC48H39B3F3N14O2
Molecular Weight933.37 g/mol
Exact Mass933.36
IUPAC Name—
SMILESCCc1ccc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)nn2)cc1.CCc1ccc(-c2nnc(-c3ccccn3)nn2)cc1.[B].[B].[B]
InChIInChI=1S/C17H13F3N4.C16H13N5O2.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;1-2-10-3-5-11(6-4-10)14-18-20-15(21-19-14)13-8-7-12(9-17-13)16(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;3-9H,2H2,1H3,(H,22,23);3-10H,2H2,1H3;;;
InChIKeyOYKUEKXMTPBAOY-UHFFFAOYSA-N
XLogP7.85
TPSA217.76 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.37
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 161036735?
The IUPAC name of CID 161036735 (CID 161036735) is not available.
What is the SMILES notation for CID 161036735?
The canonical SMILES for CID 161036735 is CCc1ccc(-c2nnc(-c3ccc(C(=O)O)cn3)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 161036735?
The InChIKey is OYKUEKXMTPBAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4.C16H13N5O2.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;1-2-10-3-5-11(6-4-10)14-18-20-15(21-19-14)13-8-7-12(9-17-13)16(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;3-9H,2H2,1H3,(H,22,23);3-10H,2H2,1H3;;;.
What are the key properties of CID 161036735?
CID 161036735 has a molecular weight of 933.37 g/mol, XLogP of 7.85, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161036735 is sourced from PubChem (CID 161036735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).