CID 167676786

C78H75BCl7N16O11 — CID 167676786

IUPAC—
SMILESClc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(Cl)c2cnccc12.Clc1nnc(NC[C@H]2CCCO2)c2cnccc12.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.OC[C@H]1CCCO1.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/2C18H16ClN3O2.C12H13ClN4O.C12H12ClN3O2.C7H3Cl2N3.C6H5BClO2.C5H10O2/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;8-6-4-1-2-10-3-5(4)7(9)12-11-6;8-5-1-3-6(4-2-5)10-7-9;6-4-5-2-1-3-7-5/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;1-3H;1-4,9H;5-6H,1-4H2/t2*14-;2*8-;;;5-/m1111..1/s1
InChIKeyRHWMKHFOSVKUIZ-UEJNBBPFSA-N
MW1671.54 g/mol
LogP16.05
Rot. Bonds17

About CID 167676786

CID 167676786 (PubChem CID 167676786) has the molecular formula C78H75BCl7N16O11 and a molecular weight of 1671.54 g/mol.

Molecular Properties

Compound NameCID 167676786
PubChem CID167676786
Molecular FormulaC78H75BCl7N16O11
Molecular Weight1671.54 g/mol
Exact Mass1667.37
IUPAC Name—
SMILESClc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(Cl)c2cnccc12.Clc1nnc(NC[C@H]2CCCO2)c2cnccc12.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.OC[C@H]1CCCO1.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/2C18H16ClN3O2.C12H13ClN4O.C12H12ClN3O2.C7H3Cl2N3.C6H5BClO2.C5H10O2/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;8-6-4-1-2-10-3-5(4)7(9)12-11-6;8-5-1-3-6(4-2-5)10-7-9;6-4-5-2-1-3-7-5/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;1-3H;1-4,9H;5-6H,1-4H2/t2*14-;2*8-;;;5-/m1111..1/s1
InChIKeyRHWMKHFOSVKUIZ-UEJNBBPFSA-N
XLogP16.05
TPSA328.91 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001671.54
LogP ≤ 516.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

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 167676786?
The IUPAC name of CID 167676786 (CID 167676786) is not available.
What is the SMILES notation for CID 167676786?
The canonical SMILES for CID 167676786 is Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(Cl)c2cnccc12.Clc1nnc(NC[C@H]2CCCO2)c2cnccc12.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.OC[C@H]1CCCO1.O[B]Oc1ccc(Cl)cc1.
What is the InChIKey of CID 167676786?
The InChIKey is RHWMKHFOSVKUIZ-UEJNBBPFSA-N. The full InChI is InChI=1S/2C18H16ClN3O2.C12H13ClN4O.C12H12ClN3O2.C7H3Cl2N3.C6H5BClO2.C5H10O2/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;8-6-4-1-2-10-3-5(4)7(9)12-11-6;8-5-1-3-6(4-2-5)10-7-9;6-4-5-2-1-3-7-5/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;1-3H;1-4,9H;5-6H,1-4H2/t2*14-;2*8-;;;5-/m1111..1/s1.
What are the key properties of CID 167676786?
CID 167676786 has a molecular weight of 1671.54 g/mol, XLogP of 16.05, 17 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167676786 is sourced from PubChem (CID 167676786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).