CID 161128768

C114H131B6BrCl3F9KN14O15 — CID 161128768

IUPAC—
SMILESC.C.C.C.C#Cc1ccccc1CC(=O)OC.CC1(C)OB(C2=CCN([B]C=O)CC2)OC1(C)C.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(C)c2)ncc1C(F)(F)F.Cc1cc(Cc2ncc(C(F)(F)F)c(Cl)n2)ccc1C1CCN([B]C=O)CC1.Cc1cc(N)ccc1C1=CCN([B]C=O)CC1.Cc1cc([N+](=O)[O-])ccc1Br.Cc1cc([N+](=O)[O-])ccc1C1=CCN([B]C=O)CC1.FC(F)(F)c1cnc(Cl)nc1Cl.[H-].[K+]
InChIInChI=1S/C30H28BF3N3O3.C19H19BClF3N3O.C13H14BN2O3.C13H16BN2O.C12H20B2NO3.C11H10O2.C7H6BrNO2.C5HCl2F3N2.4CH4.K.H/c1-20-15-21(7-9-25(20)23-11-13-37(14-12-23)31-19-38)16-28-35-18-26(30(32,33)34)27(36-28)10-8-22-5-3-4-6-24(22)17-29(39)40-2;1-12-8-13(9-17-25-10-16(18(21)26-17)19(22,23)24)2-3-15(12)14-4-6-27(7-5-14)20-11-28;1-10-8-12(16(18)19)2-3-13(10)11-4-6-15(7-5-11)14-9-17;1-10-8-12(15)2-3-13(10)11-4-6-16(7-5-11)14-9-17;1-11(2)12(3,4)18-14(17-11)10-5-7-15(8-6-10)13-9-16;1-3-9-6-4-5-7-10(9)8-11(12)13-2;1-5-4-6(9(10)11)2-3-7(5)8;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;;/h3-7,9,15,18-19,23H,11-14,16-17H2,1-2H3;2-3,8,10-11,14H,4-7,9H2,1H3;2-4,8-9H,5-7H2,1H3;2-4,8-9H,5-7,15H2,1H3;5,9H,6-8H2,1-4H3;1,4-7H,8H2,2H3;2-4H,1H3;1H;4*1H4;;/q;;;;;;;;;;;;+1;-1
InChIKeyLLVVODAJLWIQRT-UHFFFAOYSA-N
MW2398.60 g/mol
LogP19.38
Rot. Bonds25

About CID 161128768

CID 161128768 (PubChem CID 161128768) has the molecular formula C114H131B6BrCl3F9KN14O15 and a molecular weight of 2398.60 g/mol.

Molecular Properties

Compound NameCID 161128768
PubChem CID161128768
Molecular FormulaC114H131B6BrCl3F9KN14O15
Molecular Weight2398.60 g/mol
Exact Mass2395.82
IUPAC Name—
SMILESC.C.C.C.C#Cc1ccccc1CC(=O)OC.CC1(C)OB(C2=CCN([B]C=O)CC2)OC1(C)C.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(C)c2)ncc1C(F)(F)F.Cc1cc(Cc2ncc(C(F)(F)F)c(Cl)n2)ccc1C1CCN([B]C=O)CC1.Cc1cc(N)ccc1C1=CCN([B]C=O)CC1.Cc1cc([N+](=O)[O-])ccc1Br.Cc1cc([N+](=O)[O-])ccc1C1=CCN([B]C=O)CC1.FC(F)(F)c1cnc(Cl)nc1Cl.[H-].[K+]
InChIInChI=1S/C30H28BF3N3O3.C19H19BClF3N3O.C13H14BN2O3.C13H16BN2O.C12H20B2NO3.C11H10O2.C7H6BrNO2.C5HCl2F3N2.4CH4.K.H/c1-20-15-21(7-9-25(20)23-11-13-37(14-12-23)31-19-38)16-28-35-18-26(30(32,33)34)27(36-28)10-8-22-5-3-4-6-24(22)17-29(39)40-2;1-12-8-13(9-17-25-10-16(18(21)26-17)19(22,23)24)2-3-15(12)14-4-6-27(7-5-14)20-11-28;1-10-8-12(16(18)19)2-3-13(10)11-4-6-15(7-5-11)14-9-17;1-10-8-12(15)2-3-13(10)11-4-6-16(7-5-11)14-9-17;1-11(2)12(3,4)18-14(17-11)10-5-7-15(8-6-10)13-9-16;1-3-9-6-4-5-7-10(9)8-11(12)13-2;1-5-4-6(9(10)11)2-3-7(5)8;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;;/h3-7,9,15,18-19,23H,11-14,16-17H2,1-2H3;2-3,8,10-11,14H,4-7,9H2,1H3;2-4,8-9H,5-7H2,1H3;2-4,8-9H,5-7,15H2,1H3;5,9H,6-8H2,1-4H3;1,4-7H,8H2,2H3;2-4H,1H3;1H;4*1H4;;/q;;;;;;;;;;;;+1;-1
InChIKeyLLVVODAJLWIQRT-UHFFFAOYSA-N
XLogP19.38
TPSA362.25 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002398.60
LogP ≤ 519.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161128768?
The IUPAC name of CID 161128768 (CID 161128768) is not available.
What is the SMILES notation for CID 161128768?
The canonical SMILES for CID 161128768 is C.C.C.C.C#Cc1ccccc1CC(=O)OC.CC1(C)OB(C2=CCN([B]C=O)CC2)OC1(C)C.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)c(C)c2)ncc1C(F)(F)F.Cc1cc(Cc2ncc(C(F)(F)F)c(Cl)n2)ccc1C1CCN([B]C=O)CC1.Cc1cc(N)ccc1C1=CCN([B]C=O)CC1.Cc1cc([N+](=O)[O-])ccc1Br.Cc1cc([N+](=O)[O-])ccc1C1=CCN([B]C=O)CC1.FC(F)(F)c1cnc(Cl)nc1Cl.[H-].[K+].
What is the InChIKey of CID 161128768?
The InChIKey is LLVVODAJLWIQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BF3N3O3.C19H19BClF3N3O.C13H14BN2O3.C13H16BN2O.C12H20B2NO3.C11H10O2.C7H6BrNO2.C5HCl2F3N2.4CH4.K.H/c1-20-15-21(7-9-25(20)23-11-13-37(14-12-23)31-19-38)16-28-35-18-26(30(32,33)34)27(36-28)10-8-22-5-3-4-6-24(22)17-29(39)40-2;1-12-8-13(9-17-25-10-16(18(21)26-17)19(22,23)24)2-3-15(12)14-4-6-27(7-5-14)20-11-28;1-10-8-12(16(18)19)2-3-13(10)11-4-6-15(7-5-11)14-9-17;1-10-8-12(15)2-3-13(10)11-4-6-16(7-5-11)14-9-17;1-11(2)12(3,4)18-14(17-11)10-5-7-15(8-6-10)13-9-16;1-3-9-6-4-5-7-10(9)8-11(12)13-2;1-5-4-6(9(10)11)2-3-7(5)8;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;;/h3-7,9,15,18-19,23H,11-14,16-17H2,1-2H3;2-3,8,10-11,14H,4-7,9H2,1H3;2-4,8-9H,5-7H2,1H3;2-4,8-9H,5-7,15H2,1H3;5,9H,6-8H2,1-4H3;1,4-7H,8H2,2H3;2-4H,1H3;1H;4*1H4;;/q;;;;;;;;;;;;+1;-1.
What are the key properties of CID 161128768?
CID 161128768 has a molecular weight of 2398.60 g/mol, XLogP of 19.38, 25 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161128768 is sourced from PubChem (CID 161128768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).