CID 161056590

C91H85BBr3Cl2F4N22O11 — CID 161056590

IUPAC—
SMILESC.CC(=O)c1cc(-c2cncnc2)c2nc(C)n(C)c2c1.CC(=O)c1cc(Br)c2nc(C)[nH]c2c1.CC(=O)c1cc(Br)c2nc(C)n(C)c2c1.CC(=O)c1cc(N)c(N)c(Br)c1.Cc1nc2c(-c3cncnc3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2n1C.Cc1nc2c(-c3cncnc3)cc(C(=O)O)cc2n1C.Nc1ccc(OC(F)(F)Cl)cc1.O[B]Oc1cncnc1
InChIInChI=1S/C21H16ClF2N5O2.C15H14N4O.C14H12N4O2.C11H11BrN2O.C10H9BrN2O.C8H9BrN2O.C7H6ClF2NO.C4H4BN2O2.CH4/c1-12-27-19-17(14-9-25-11-26-10-14)7-13(8-18(19)29(12)2)20(30)28-15-3-5-16(6-4-15)31-21(22,23)24;1-9(20)11-4-13(12-6-16-8-17-7-12)15-14(5-11)19(3)10(2)18-15;1-8-17-13-11(10-5-15-7-16-6-10)3-9(14(19)20)4-12(13)18(8)2;1-6(15)8-4-9(12)11-10(5-8)14(3)7(2)13-11;1-5(14)7-3-8(11)10-9(4-7)12-6(2)13-10;1-4(12)5-2-6(9)8(11)7(10)3-5;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-9-4-1-6-3-7-2-4;/h3-11H,1-2H3,(H,28,30);4-8H,1-3H3;3-7H,1-2H3,(H,19,20);4-5H,1-3H3;3-4H,1-2H3,(H,12,13);2-3H,10-11H2,1H3;1-4H,11H2;1-3,8H;1H4
InChIKeyJWDYDIPUVAYLBF-UHFFFAOYSA-N
MW2060.25 g/mol
LogP19.29
Rot. Bonds16

About CID 161056590

CID 161056590 (PubChem CID 161056590) has the molecular formula C91H85BBr3Cl2F4N22O11 and a molecular weight of 2060.25 g/mol.

Molecular Properties

Compound NameCID 161056590
PubChem CID161056590
Molecular FormulaC91H85BBr3Cl2F4N22O11
Molecular Weight2060.25 g/mol
Exact Mass2055.37
IUPAC Name—
SMILESC.CC(=O)c1cc(-c2cncnc2)c2nc(C)n(C)c2c1.CC(=O)c1cc(Br)c2nc(C)[nH]c2c1.CC(=O)c1cc(Br)c2nc(C)n(C)c2c1.CC(=O)c1cc(N)c(N)c(Br)c1.Cc1nc2c(-c3cncnc3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2n1C.Cc1nc2c(-c3cncnc3)cc(C(=O)O)cc2n1C.Nc1ccc(OC(F)(F)Cl)cc1.O[B]Oc1cncnc1
InChIInChI=1S/C21H16ClF2N5O2.C15H14N4O.C14H12N4O2.C11H11BrN2O.C10H9BrN2O.C8H9BrN2O.C7H6ClF2NO.C4H4BN2O2.CH4/c1-12-27-19-17(14-9-25-11-26-10-14)7-13(8-18(19)29(12)2)20(30)28-15-3-5-16(6-4-15)31-21(22,23)24;1-9(20)11-4-13(12-6-16-8-17-7-12)15-14(5-11)19(3)10(2)18-15;1-8-17-13-11(10-5-15-7-16-6-10)3-9(14(19)20)4-12(13)18(8)2;1-6(15)8-4-9(12)11-10(5-8)14(3)7(2)13-11;1-5(14)7-3-8(11)10-9(4-7)12-6(2)13-10;1-4(12)5-2-6(9)8(11)7(10)3-5;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-9-4-1-6-3-7-2-4;/h3-11H,1-2H3,(H,28,30);4-8H,1-3H3;3-7H,1-2H3,(H,19,20);4-5H,1-3H3;3-4H,1-2H3,(H,12,13);2-3H,10-11H2,1H3;1-4H,11H2;1-3,8H;1H4
InChIKeyJWDYDIPUVAYLBF-UHFFFAOYSA-N
XLogP19.29
TPSA463.74 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds16
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002060.25
LogP ≤ 519.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 161056590?
The IUPAC name of CID 161056590 (CID 161056590) is not available.
What is the SMILES notation for CID 161056590?
The canonical SMILES for CID 161056590 is C.CC(=O)c1cc(-c2cncnc2)c2nc(C)n(C)c2c1.CC(=O)c1cc(Br)c2nc(C)[nH]c2c1.CC(=O)c1cc(Br)c2nc(C)n(C)c2c1.CC(=O)c1cc(N)c(N)c(Br)c1.Cc1nc2c(-c3cncnc3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2n1C.Cc1nc2c(-c3cncnc3)cc(C(=O)O)cc2n1C.Nc1ccc(OC(F)(F)Cl)cc1.O[B]Oc1cncnc1.
What is the InChIKey of CID 161056590?
The InChIKey is JWDYDIPUVAYLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O2.C15H14N4O.C14H12N4O2.C11H11BrN2O.C10H9BrN2O.C8H9BrN2O.C7H6ClF2NO.C4H4BN2O2.CH4/c1-12-27-19-17(14-9-25-11-26-10-14)7-13(8-18(19)29(12)2)20(30)28-15-3-5-16(6-4-15)31-21(22,23)24;1-9(20)11-4-13(12-6-16-8-17-7-12)15-14(5-11)19(3)10(2)18-15;1-8-17-13-11(10-5-15-7-16-6-10)3-9(14(19)20)4-12(13)18(8)2;1-6(15)8-4-9(12)11-10(5-8)14(3)7(2)13-11;1-5(14)7-3-8(11)10-9(4-7)12-6(2)13-10;1-4(12)5-2-6(9)8(11)7(10)3-5;8-7(9,10)12-6-3-1-5(11)2-4-6;8-5-9-4-1-6-3-7-2-4;/h3-11H,1-2H3,(H,28,30);4-8H,1-3H3;3-7H,1-2H3,(H,19,20);4-5H,1-3H3;3-4H,1-2H3,(H,12,13);2-3H,10-11H2,1H3;1-4H,11H2;1-3,8H;1H4.
What are the key properties of CID 161056590?
CID 161056590 has a molecular weight of 2060.25 g/mol, XLogP of 19.29, 16 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161056590 is sourced from PubChem (CID 161056590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).