CID 162058806

C66H62BF12N26O9 — CID 162058806

IUPAC—
SMILESC.C.C.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc2nc(NC(=O)C(F)(F)F)cn2c1.O=C(Nc1cn2cc(CO)ccc2n1)C(F)(F)F.O=C(Nc1cn2cc(Cn3nnc4cccnc43)ccc2n1)C(F)(F)F.O=C(Nc1cn2cc(Cn3nnc4ncccc43)ccc2n1)C(F)(F)F.[B].[H][2H].c1cnc2n[nH]nc2c1
InChIInChI=1S/2C15H10F3N7O.C11H8F3N3O3.C10H8F3N3O2.C7H8N2O2.C5H4N4.3CH4.B.H2/c16-15(17,18)14(26)21-11-8-24-6-9(3-4-12(24)20-11)7-25-10-2-1-5-19-13(10)22-23-25;16-15(17,18)14(26)21-11-8-24-6-9(3-4-12(24)20-11)7-25-13-10(22-23-25)2-1-5-19-13;1-20-9(18)6-2-3-8-15-7(5-17(8)4-6)16-10(19)11(12,13)14;11-10(12,13)9(18)15-7-4-16-3-6(5-17)1-2-8(16)14-7;1-11-7(10)5-2-3-6(8)9-4-5;1-2-4-5(6-3-1)8-9-7-4;;;;;/h2*1-6,8H,7H2,(H,21,26);2-5H,1H3,(H,16,19);1-4,17H,5H2,(H,15,18);2-4H,1H3,(H2,8,9);1-3H,(H,6,7,8,9);3*1H4;;1H/i;;;;;;;;;;1+1
InChIKeyGPSWGMFGEANKSS-PSZXADNCSA-N
MW1603.19 g/mol
LogP9.57
Rot. Bonds11

About CID 162058806

CID 162058806 (PubChem CID 162058806) has the molecular formula C66H62BF12N26O9 and a molecular weight of 1603.19 g/mol.

Molecular Properties

Compound NameCID 162058806
PubChem CID162058806
Molecular FormulaC66H62BF12N26O9
Molecular Weight1603.19 g/mol
Exact Mass1602.52
IUPAC Name—
SMILESC.C.C.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc2nc(NC(=O)C(F)(F)F)cn2c1.O=C(Nc1cn2cc(CO)ccc2n1)C(F)(F)F.O=C(Nc1cn2cc(Cn3nnc4cccnc43)ccc2n1)C(F)(F)F.O=C(Nc1cn2cc(Cn3nnc4ncccc43)ccc2n1)C(F)(F)F.[B].[H][2H].c1cnc2n[nH]nc2c1
InChIInChI=1S/2C15H10F3N7O.C11H8F3N3O3.C10H8F3N3O2.C7H8N2O2.C5H4N4.3CH4.B.H2/c16-15(17,18)14(26)21-11-8-24-6-9(3-4-12(24)20-11)7-25-10-2-1-5-19-13(10)22-23-25;16-15(17,18)14(26)21-11-8-24-6-9(3-4-12(24)20-11)7-25-13-10(22-23-25)2-1-5-19-13;1-20-9(18)6-2-3-8-15-7(5-17(8)4-6)16-10(19)11(12,13)14;11-10(12,13)9(18)15-7-4-16-3-6(5-17)1-2-8(16)14-7;1-11-7(10)5-2-3-6(8)9-4-5;1-2-4-5(6-3-1)8-9-7-4;;;;;/h2*1-6,8H,7H2,(H,21,26);2-5H,1H3,(H,16,19);1-4,17H,5H2,(H,15,18);2-4H,1H3,(H2,8,9);1-3H,(H,6,7,8,9);3*1H4;;1H/i;;;;;;;;;;1+1
InChIKeyGPSWGMFGEANKSS-PSZXADNCSA-N
XLogP9.57
TPSA439.00 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds11
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001603.19
LogP ≤ 59.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

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 162058806?
The IUPAC name of CID 162058806 (CID 162058806) is not available.
What is the SMILES notation for CID 162058806?
The canonical SMILES for CID 162058806 is C.C.C.COC(=O)c1ccc(N)nc1.COC(=O)c1ccc2nc(NC(=O)C(F)(F)F)cn2c1.O=C(Nc1cn2cc(CO)ccc2n1)C(F)(F)F.O=C(Nc1cn2cc(Cn3nnc4cccnc43)ccc2n1)C(F)(F)F.O=C(Nc1cn2cc(Cn3nnc4ncccc43)ccc2n1)C(F)(F)F.[B].[H][2H].c1cnc2n[nH]nc2c1.
What is the InChIKey of CID 162058806?
The InChIKey is GPSWGMFGEANKSS-PSZXADNCSA-N. The full InChI is InChI=1S/2C15H10F3N7O.C11H8F3N3O3.C10H8F3N3O2.C7H8N2O2.C5H4N4.3CH4.B.H2/c16-15(17,18)14(26)21-11-8-24-6-9(3-4-12(24)20-11)7-25-10-2-1-5-19-13(10)22-23-25;16-15(17,18)14(26)21-11-8-24-6-9(3-4-12(24)20-11)7-25-13-10(22-23-25)2-1-5-19-13;1-20-9(18)6-2-3-8-15-7(5-17(8)4-6)16-10(19)11(12,13)14;11-10(12,13)9(18)15-7-4-16-3-6(5-17)1-2-8(16)14-7;1-11-7(10)5-2-3-6(8)9-4-5;1-2-4-5(6-3-1)8-9-7-4;;;;;/h2*1-6,8H,7H2,(H,21,26);2-5H,1H3,(H,16,19);1-4,17H,5H2,(H,15,18);2-4H,1H3,(H2,8,9);1-3H,(H,6,7,8,9);3*1H4;;1H/i;;;;;;;;;;1+1.
What are the key properties of CID 162058806?
CID 162058806 has a molecular weight of 1603.19 g/mol, XLogP of 9.57, 11 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162058806 is sourced from PubChem (CID 162058806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).