CID 167648798

C66H62BCl5N13O9 — CID 167648798

IUPAC—
SMILESClc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(NC[C@H]2CCCO2)c2cnccc12.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/2C18H16ClN3O2.C12H13ClN4O.C12H12ClN3O2.C6H5BClO2/c19-13-5-3-12(4-6-13)17-16-10-20-8-7-15(16)18(22-21-17)24-11-14-2-1-9-23-14;19-13-5-3-12(4-6-13)17-15-7-8-20-10-16(15)18(22-21-17)24-11-14-2-1-9-23-14;13-11-9-3-4-14-7-10(9)12(17-16-11)15-6-8-2-1-5-18-8;13-11-10-6-14-4-3-9(10)12(16-15-11)18-7-8-2-1-5-17-8;8-5-1-3-6(4-2-5)10-7-9/h2*3-8,10,14H,1-2,9,11H2;3-4,7-8H,1-2,5-6H2,(H,15,17);3-4,6,8H,1-2,5,7H2;1-4,9H/t2*14-;2*8-;/m1111./s1
InChIKeyGJPSWUVJFQOZHC-RFEYMLAKSA-N
MW1369.38 g/mol
LogP13.56
Rot. Bonds16

About CID 167648798

CID 167648798 (PubChem CID 167648798) has the molecular formula C66H62BCl5N13O9 and a molecular weight of 1369.38 g/mol.

Molecular Properties

Compound NameCID 167648798
PubChem CID167648798
Molecular FormulaC66H62BCl5N13O9
Molecular Weight1369.38 g/mol
Exact Mass1366.33
IUPAC Name—
SMILESClc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(NC[C@H]2CCCO2)c2cnccc12.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/2C18H16ClN3O2.C12H13ClN4O.C12H12ClN3O2.C6H5BClO2/c19-13-5-3-12(4-6-13)17-16-10-20-8-7-15(16)18(22-21-17)24-11-14-2-1-9-23-14;19-13-5-3-12(4-6-13)17-15-7-8-20-10-16(15)18(22-21-17)24-11-14-2-1-9-23-14;13-11-9-3-4-14-7-10(9)12(17-16-11)15-6-8-2-1-5-18-8;13-11-10-6-14-4-3-9(10)12(16-15-11)18-7-8-2-1-5-17-8;8-5-1-3-6(4-2-5)10-7-9/h2*3-8,10,14H,1-2,9,11H2;3-4,7-8H,1-2,5-6H2,(H,15,17);3-4,6,8H,1-2,5,7H2;1-4,9H/t2*14-;2*8-;/m1111./s1
InChIKeyGJPSWUVJFQOZHC-RFEYMLAKSA-N
XLogP13.56
TPSA260.78 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.38
LogP ≤ 513.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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 167648798?
The IUPAC name of CID 167648798 (CID 167648798) is not available.
What is the SMILES notation for CID 167648798?
The canonical SMILES for CID 167648798 is Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(NC[C@H]2CCCO2)c2cnccc12.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.O[B]Oc1ccc(Cl)cc1.
What is the InChIKey of CID 167648798?
The InChIKey is GJPSWUVJFQOZHC-RFEYMLAKSA-N. The full InChI is InChI=1S/2C18H16ClN3O2.C12H13ClN4O.C12H12ClN3O2.C6H5BClO2/c19-13-5-3-12(4-6-13)17-16-10-20-8-7-15(16)18(22-21-17)24-11-14-2-1-9-23-14;19-13-5-3-12(4-6-13)17-15-7-8-20-10-16(15)18(22-21-17)24-11-14-2-1-9-23-14;13-11-9-3-4-14-7-10(9)12(17-16-11)15-6-8-2-1-5-18-8;13-11-10-6-14-4-3-9(10)12(16-15-11)18-7-8-2-1-5-17-8;8-5-1-3-6(4-2-5)10-7-9/h2*3-8,10,14H,1-2,9,11H2;3-4,7-8H,1-2,5-6H2,(H,15,17);3-4,6,8H,1-2,5,7H2;1-4,9H/t2*14-;2*8-;/m1111./s1.
What are the key properties of CID 167648798?
CID 167648798 has a molecular weight of 1369.38 g/mol, XLogP of 13.56, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167648798 is sourced from PubChem (CID 167648798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).