CID 165086344

C70H67BF6N12NaO12 — CID 165086344

IUPAC—
SMILESCc1ccc(C(C(=O)NCc2ccncc2)N(Cc2ccncc2)C(=O)C(F)(F)F)cc1.Cc1ccc(C(NCc2ccncc2)C(=O)NCc2ccncc2)cc1.Cc1ccc(C=O)cc1.NCc1ccncc1.O=C(O)C(F)(F)F.O=C=O.O=C=O.O=C=O.[B].[C-]#[N+]Cc1ccncc1.[H-].[Na+]
InChIInChI=1S/C23H21F3N4O2.C21H22N4O.C8H8O.C7H6N2.C6H8N2.C2HF3O2.3CO2.B.Na.H/c1-16-2-4-19(5-3-16)20(21(31)29-14-17-6-10-27-11-7-17)30(22(32)23(24,25)26)15-18-8-12-28-13-9-18;1-16-2-4-19(5-3-16)20(24-14-17-6-10-22-11-7-17)21(26)25-15-18-8-12-23-13-9-18;1-7-2-4-8(6-9)5-3-7;1-8-6-7-2-4-9-5-3-7;7-5-6-1-3-8-4-2-6;3-2(4,5)1(6)7;3*2-1-3;;;/h2-13,20H,14-15H2,1H3,(H,29,31);2-13,20,24H,14-15H2,1H3,(H,25,26);2-6H,1H3;2-5H,6H2;1-4H,5,7H2;(H,6,7);;;;;;/q;;;;;;;;;;+1;-1
InChIKeyVMQATWLQFHVSFL-UHFFFAOYSA-N
MW1416.17 g/mol
LogP6.13
Rot. Bonds17

About CID 165086344

CID 165086344 (PubChem CID 165086344) has the molecular formula C70H67BF6N12NaO12 and a molecular weight of 1416.17 g/mol.

Molecular Properties

Compound NameCID 165086344
PubChem CID165086344
Molecular FormulaC70H67BF6N12NaO12
Molecular Weight1416.17 g/mol
Exact Mass1415.49
IUPAC Name—
SMILESCc1ccc(C(C(=O)NCc2ccncc2)N(Cc2ccncc2)C(=O)C(F)(F)F)cc1.Cc1ccc(C(NCc2ccncc2)C(=O)NCc2ccncc2)cc1.Cc1ccc(C=O)cc1.NCc1ccncc1.O=C(O)C(F)(F)F.O=C=O.O=C=O.O=C=O.[B].[C-]#[N+]Cc1ccncc1.[H-].[Na+]
InChIInChI=1S/C23H21F3N4O2.C21H22N4O.C8H8O.C7H6N2.C6H8N2.C2HF3O2.3CO2.B.Na.H/c1-16-2-4-19(5-3-16)20(21(31)29-14-17-6-10-27-11-7-17)30(22(32)23(24,25)26)15-18-8-12-28-13-9-18;1-16-2-4-19(5-3-16)20(24-14-17-6-10-22-11-7-17)21(26)25-15-18-8-12-23-13-9-18;1-7-2-4-8(6-9)5-3-7;1-8-6-7-2-4-9-5-3-7;7-5-6-1-3-8-4-2-6;3-2(4,5)1(6)7;3*2-1-3;;;/h2-13,20H,14-15H2,1H3,(H,29,31);2-13,20,24H,14-15H2,1H3,(H,25,26);2-6H,1H3;2-5H,6H2;1-4H,5,7H2;(H,6,7);;;;;;/q;;;;;;;;;;+1;-1
InChIKeyVMQATWLQFHVSFL-UHFFFAOYSA-N
XLogP6.13
TPSA355.05 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.17
LogP ≤ 56.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165086344?
The IUPAC name of CID 165086344 (CID 165086344) is not available.
What is the SMILES notation for CID 165086344?
The canonical SMILES for CID 165086344 is Cc1ccc(C(C(=O)NCc2ccncc2)N(Cc2ccncc2)C(=O)C(F)(F)F)cc1.Cc1ccc(C(NCc2ccncc2)C(=O)NCc2ccncc2)cc1.Cc1ccc(C=O)cc1.NCc1ccncc1.O=C(O)C(F)(F)F.O=C=O.O=C=O.O=C=O.[B].[C-]#[N+]Cc1ccncc1.[H-].[Na+].
What is the InChIKey of CID 165086344?
The InChIKey is VMQATWLQFHVSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2.C21H22N4O.C8H8O.C7H6N2.C6H8N2.C2HF3O2.3CO2.B.Na.H/c1-16-2-4-19(5-3-16)20(21(31)29-14-17-6-10-27-11-7-17)30(22(32)23(24,25)26)15-18-8-12-28-13-9-18;1-16-2-4-19(5-3-16)20(24-14-17-6-10-22-11-7-17)21(26)25-15-18-8-12-23-13-9-18;1-7-2-4-8(6-9)5-3-7;1-8-6-7-2-4-9-5-3-7;7-5-6-1-3-8-4-2-6;3-2(4,5)1(6)7;3*2-1-3;;;/h2-13,20H,14-15H2,1H3,(H,29,31);2-13,20,24H,14-15H2,1H3,(H,25,26);2-6H,1H3;2-5H,6H2;1-4H,5,7H2;(H,6,7);;;;;;/q;;;;;;;;;;+1;-1.
What are the key properties of CID 165086344?
CID 165086344 has a molecular weight of 1416.17 g/mol, XLogP of 6.13, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165086344 is sourced from PubChem (CID 165086344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).