CID 159685320

C112H190B8F8N22O6 — CID 159685320

IUPAC—
SMILESC.C.C.C.C.C.C.C.CC(C)c1ccnc2c1CC(F)(F)CN2C(C)C.CC(C)c1ccnc2c1OCCN2C(C)C.CC(C)c1cnnc2c1CC(F)(F)CN2C(C)C.CC(C)c1cnnc2c1OCCN2C(C)C.CC(C)c1ncnc2c1CC(F)(F)CN2C(C)C.CC(C)c1ncnc2c1OCCN2C(C)C.COc1nc(C(C)C)c2c(n1)N(C(C)C)CC(F)(F)C2.COc1nc(C(C)C)c2c(n1)N(C(C)C)CCO2.[B].[B].[B].[B].[B].[B].[B].[B]
InChIInChI=1S/C14H21F2N3O.C14H20F2N2.2C13H19F2N3.C13H21N3O2.C13H20N2O.2C12H19N3O.8CH4.8B/c1-8(2)11-10-6-14(15,16)7-19(9(3)4)12(10)18-13(17-11)20-5;1-9(2)11-5-6-17-13-12(11)7-14(15,16)8-18(13)10(3)4;1-8(2)11-10-5-13(14,15)6-18(9(3)4)12(10)17-7-16-11;1-8(2)11-6-16-17-12-10(11)5-13(14,15)7-18(12)9(3)4;1-8(2)10-11-12(15-13(14-10)17-5)16(9(3)4)6-7-18-11;1-9(2)11-5-6-14-13-12(11)16-8-7-15(13)10(3)4;1-8(2)10-11-12(14-7-13-10)15(9(3)4)5-6-16-11;1-8(2)10-7-13-14-12-11(10)16-6-5-15(12)9(3)4;;;;;;;;;;;;;;;;/h8-9H,6-7H2,1-5H3;5-6,9-10H,7-8H2,1-4H3;7-9H,5-6H2,1-4H3;6,8-9H,5,7H2,1-4H3;8-9H,6-7H2,1-5H3;5-6,9-10H,7-8H2,1-4H3;2*7-9H,5-6H2,1-4H3;8*1H4;;;;;;;;
InChIKeyAKTKRBDDWNGJKU-UHFFFAOYSA-N
MW2179.38 g/mol
LogP24.12
Rot. Bonds18

About CID 159685320

CID 159685320 (PubChem CID 159685320) has the molecular formula C112H190B8F8N22O6 and a molecular weight of 2179.38 g/mol.

Molecular Properties

Compound NameCID 159685320
PubChem CID159685320
Molecular FormulaC112H190B8F8N22O6
Molecular Weight2179.38 g/mol
Exact Mass2179.59
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.CC(C)c1ccnc2c1CC(F)(F)CN2C(C)C.CC(C)c1ccnc2c1OCCN2C(C)C.CC(C)c1cnnc2c1CC(F)(F)CN2C(C)C.CC(C)c1cnnc2c1OCCN2C(C)C.CC(C)c1ncnc2c1CC(F)(F)CN2C(C)C.CC(C)c1ncnc2c1OCCN2C(C)C.COc1nc(C(C)C)c2c(n1)N(C(C)C)CC(F)(F)C2.COc1nc(C(C)C)c2c(n1)N(C(C)C)CCO2.[B].[B].[B].[B].[B].[B].[B].[B]
InChIInChI=1S/C14H21F2N3O.C14H20F2N2.2C13H19F2N3.C13H21N3O2.C13H20N2O.2C12H19N3O.8CH4.8B/c1-8(2)11-10-6-14(15,16)7-19(9(3)4)12(10)18-13(17-11)20-5;1-9(2)11-5-6-17-13-12(11)7-14(15,16)8-18(13)10(3)4;1-8(2)11-10-5-13(14,15)6-18(9(3)4)12(10)17-7-16-11;1-8(2)11-6-16-17-12-10(11)5-13(14,15)7-18(12)9(3)4;1-8(2)10-11-12(15-13(14-10)17-5)16(9(3)4)6-7-18-11;1-9(2)11-5-6-14-13-12(11)16-8-7-15(13)10(3)4;1-8(2)10-11-12(14-7-13-10)15(9(3)4)5-6-16-11;1-8(2)10-7-13-14-12-11(10)16-6-5-15(12)9(3)4;;;;;;;;;;;;;;;;/h8-9H,6-7H2,1-5H3;5-6,9-10H,7-8H2,1-4H3;7-9H,5-6H2,1-4H3;6,8-9H,5,7H2,1-4H3;8-9H,6-7H2,1-5H3;5-6,9-10H,7-8H2,1-4H3;2*7-9H,5-6H2,1-4H3;8*1H4;;;;;;;;
InChIKeyAKTKRBDDWNGJKU-UHFFFAOYSA-N
XLogP24.12
TPSA261.76 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002179.38
LogP ≤ 524.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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 159685320?
The IUPAC name of CID 159685320 (CID 159685320) is not available.
What is the SMILES notation for CID 159685320?
The canonical SMILES for CID 159685320 is C.C.C.C.C.C.C.C.CC(C)c1ccnc2c1CC(F)(F)CN2C(C)C.CC(C)c1ccnc2c1OCCN2C(C)C.CC(C)c1cnnc2c1CC(F)(F)CN2C(C)C.CC(C)c1cnnc2c1OCCN2C(C)C.CC(C)c1ncnc2c1CC(F)(F)CN2C(C)C.CC(C)c1ncnc2c1OCCN2C(C)C.COc1nc(C(C)C)c2c(n1)N(C(C)C)CC(F)(F)C2.COc1nc(C(C)C)c2c(n1)N(C(C)C)CCO2.[B].[B].[B].[B].[B].[B].[B].[B].
What is the InChIKey of CID 159685320?
The InChIKey is AKTKRBDDWNGJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O.C14H20F2N2.2C13H19F2N3.C13H21N3O2.C13H20N2O.2C12H19N3O.8CH4.8B/c1-8(2)11-10-6-14(15,16)7-19(9(3)4)12(10)18-13(17-11)20-5;1-9(2)11-5-6-17-13-12(11)7-14(15,16)8-18(13)10(3)4;1-8(2)11-10-5-13(14,15)6-18(9(3)4)12(10)17-7-16-11;1-8(2)11-6-16-17-12-10(11)5-13(14,15)7-18(12)9(3)4;1-8(2)10-11-12(15-13(14-10)17-5)16(9(3)4)6-7-18-11;1-9(2)11-5-6-14-13-12(11)16-8-7-15(13)10(3)4;1-8(2)10-11-12(14-7-13-10)15(9(3)4)5-6-16-11;1-8(2)10-7-13-14-12-11(10)16-6-5-15(12)9(3)4;;;;;;;;;;;;;;;;/h8-9H,6-7H2,1-5H3;5-6,9-10H,7-8H2,1-4H3;7-9H,5-6H2,1-4H3;6,8-9H,5,7H2,1-4H3;8-9H,6-7H2,1-5H3;5-6,9-10H,7-8H2,1-4H3;2*7-9H,5-6H2,1-4H3;8*1H4;;;;;;;;.
What are the key properties of CID 159685320?
CID 159685320 has a molecular weight of 2179.38 g/mol, XLogP of 24.12, 18 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159685320 is sourced from PubChem (CID 159685320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).