CID 165089855

C66H69BBr2ClF9N19O4 — CID 165089855

IUPAC—
SMILESC[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.Cc1nc(Cl)c2cc(Br)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3ccnc(N4CCOCC4)c3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(Br)cn2n1.O[B]Oc1ccnc(N2CCOCC2)c1
InChIInChI=1S/C25H26F3N7O.C16H15BrF3N5.C9H12BN2O3.C9H11F3N2.C7H5BrClN3/c1-15(18-9-20(25(26,27)28)13-21(29)10-18)31-24-22-11-19(14-35(22)33-16(2)32-24)17-3-4-30-23(12-17)34-5-7-36-8-6-34;1-8(10-3-11(16(18,19)20)5-13(21)4-10)22-15-14-6-12(17)7-25(14)24-9(2)23-15;13-10-15-8-1-2-11-9(7-8)12-3-5-14-6-4-12;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;1-4-10-7(9)6-2-5(8)3-12(6)11-4/h3-4,9-15H,5-8,29H2,1-2H3,(H,31,32,33);3-8H,21H2,1-2H3,(H,22,23,24);1-2,7,13H,3-6H2;2-5H,13-14H2,1H3;2-3H,1H3/t15-;8-;;5-;/m11.1./s1
InChIKeyIYLDRKHMGGGQDJ-ILJYOIFGSA-N
MW1569.46 g/mol
LogP13.87
Rot. Bonds12

About CID 165089855

CID 165089855 (PubChem CID 165089855) has the molecular formula C66H69BBr2ClF9N19O4 and a molecular weight of 1569.46 g/mol.

Molecular Properties

Compound NameCID 165089855
PubChem CID165089855
Molecular FormulaC66H69BBr2ClF9N19O4
Molecular Weight1569.46 g/mol
Exact Mass1566.38
IUPAC Name—
SMILESC[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.Cc1nc(Cl)c2cc(Br)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3ccnc(N4CCOCC4)c3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(Br)cn2n1.O[B]Oc1ccnc(N2CCOCC2)c1
InChIInChI=1S/C25H26F3N7O.C16H15BrF3N5.C9H12BN2O3.C9H11F3N2.C7H5BrClN3/c1-15(18-9-20(25(26,27)28)13-21(29)10-18)31-24-22-11-19(14-35(22)33-16(2)32-24)17-3-4-30-23(12-17)34-5-7-36-8-6-34;1-8(10-3-11(16(18,19)20)5-13(21)4-10)22-15-14-6-12(17)7-25(14)24-9(2)23-15;13-10-15-8-1-2-11-9(7-8)12-3-5-14-6-4-12;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;1-4-10-7(9)6-2-5(8)3-12(6)11-4/h3-4,9-15H,5-8,29H2,1-2H3,(H,31,32,33);3-8H,21H2,1-2H3,(H,22,23,24);1-2,7,13H,3-6H2;2-5H,13-14H2,1H3;2-3H,1H3/t15-;8-;;5-;/m11.1./s1
InChIKeyIYLDRKHMGGGQDJ-ILJYOIFGSA-N
XLogP13.87
TPSA298.89 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001569.46
LogP ≤ 513.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165089855?
The IUPAC name of CID 165089855 (CID 165089855) is not available.
What is the SMILES notation for CID 165089855?
The canonical SMILES for CID 165089855 is C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1.Cc1nc(Cl)c2cc(Br)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(-c3ccnc(N4CCOCC4)c3)cn2n1.Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(Br)cn2n1.O[B]Oc1ccnc(N2CCOCC2)c1.
What is the InChIKey of CID 165089855?
The InChIKey is IYLDRKHMGGGQDJ-ILJYOIFGSA-N. The full InChI is InChI=1S/C25H26F3N7O.C16H15BrF3N5.C9H12BN2O3.C9H11F3N2.C7H5BrClN3/c1-15(18-9-20(25(26,27)28)13-21(29)10-18)31-24-22-11-19(14-35(22)33-16(2)32-24)17-3-4-30-23(12-17)34-5-7-36-8-6-34;1-8(10-3-11(16(18,19)20)5-13(21)4-10)22-15-14-6-12(17)7-25(14)24-9(2)23-15;13-10-15-8-1-2-11-9(7-8)12-3-5-14-6-4-12;1-5(13)6-2-7(9(10,11)12)4-8(14)3-6;1-4-10-7(9)6-2-5(8)3-12(6)11-4/h3-4,9-15H,5-8,29H2,1-2H3,(H,31,32,33);3-8H,21H2,1-2H3,(H,22,23,24);1-2,7,13H,3-6H2;2-5H,13-14H2,1H3;2-3H,1H3/t15-;8-;;5-;/m11.1./s1.
What are the key properties of CID 165089855?
CID 165089855 has a molecular weight of 1569.46 g/mol, XLogP of 13.87, 12 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165089855 is sourced from PubChem (CID 165089855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).