CID 164959750

C78H74BCl7N15O12 — CID 164959750

IUPAC—
SMILESClc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(Cl)c2cnccc12.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.Clc1nnc(OC[C@H]2CCCO2)c2cnccc12.OC[C@H]1CCCO1.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/2C18H16ClN3O2.2C12H12ClN3O2.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;13-11-10-6-14-4-3-9(10)12(16-15-11)18-7-8-2-1-5-17-8;13-11-9-3-4-14-6-10(9)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;2*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
InChIKeyQBSLKWROIFDQAI-UEJNBBPFSA-N
MW1672.53 g/mol
LogP16.01
Rot. Bonds17

About CID 164959750

CID 164959750 (PubChem CID 164959750) has the molecular formula C78H74BCl7N15O12 and a molecular weight of 1672.53 g/mol.

Molecular Properties

Compound NameCID 164959750
PubChem CID164959750
Molecular FormulaC78H74BCl7N15O12
Molecular Weight1672.53 g/mol
Exact Mass1668.36
IUPAC Name—
SMILESClc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(Cl)c2cnccc12.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.Clc1nnc(OC[C@H]2CCCO2)c2cnccc12.OC[C@H]1CCCO1.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/2C18H16ClN3O2.2C12H12ClN3O2.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;13-11-10-6-14-4-3-9(10)12(16-15-11)18-7-8-2-1-5-17-8;13-11-9-3-4-14-6-10(9)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;2*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
InChIKeyQBSLKWROIFDQAI-UEJNBBPFSA-N
XLogP16.01
TPSA326.11 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001672.53
LogP ≤ 516.01
H-Bond Donors ≤ 52
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 164959750?
The IUPAC name of CID 164959750 (CID 164959750) is not available.
What is the SMILES notation for CID 164959750?
The canonical SMILES for CID 164959750 is Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(Cl)c2cnccc12.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.Clc1nnc(OC[C@H]2CCCO2)c2cnccc12.OC[C@H]1CCCO1.O[B]Oc1ccc(Cl)cc1.
What is the InChIKey of CID 164959750?
The InChIKey is QBSLKWROIFDQAI-UEJNBBPFSA-N. The full InChI is InChI=1S/2C18H16ClN3O2.2C12H12ClN3O2.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;13-11-10-6-14-4-3-9(10)12(16-15-11)18-7-8-2-1-5-17-8;13-11-9-3-4-14-6-10(9)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;2*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 164959750?
CID 164959750 has a molecular weight of 1672.53 g/mol, XLogP of 16.01, 17 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164959750 is sourced from PubChem (CID 164959750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).