CID 165034978

C66H61BCl5N12O10 — CID 165034978

IUPAC—
SMILESClc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.Clc1nnc(OC[C@H]2CCCO2)c2cnccc12.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/2C18H16ClN3O2.2C12H12ClN3O2.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;13-11-10-6-14-4-3-9(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;8-5-1-3-6(4-2-5)10-7-9/h2*3-8,10,14H,1-2,9,11H2;2*3-4,6,8H,1-2,5,7H2;1-4,9H/t2*14-;2*8-;/m1111./s1
InChIKeyQBVBIRXLUQWKRV-RFEYMLAKSA-N
MW1370.36 g/mol
LogP13.52
Rot. Bonds16

About CID 165034978

CID 165034978 (PubChem CID 165034978) has the molecular formula C66H61BCl5N12O10 and a molecular weight of 1370.36 g/mol.

Molecular Properties

Compound NameCID 165034978
PubChem CID165034978
Molecular FormulaC66H61BCl5N12O10
Molecular Weight1370.36 g/mol
Exact Mass1367.32
IUPAC Name—
SMILESClc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.Clc1nnc(OC[C@H]2CCCO2)c2cnccc12.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/2C18H16ClN3O2.2C12H12ClN3O2.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;13-11-10-6-14-4-3-9(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;8-5-1-3-6(4-2-5)10-7-9/h2*3-8,10,14H,1-2,9,11H2;2*3-4,6,8H,1-2,5,7H2;1-4,9H/t2*14-;2*8-;/m1111./s1
InChIKeyQBVBIRXLUQWKRV-RFEYMLAKSA-N
XLogP13.52
TPSA257.98 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001370.36
LogP ≤ 513.52
H-Bond Donors ≤ 51
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 165034978?
The IUPAC name of CID 165034978 (CID 165034978) is not available.
What is the SMILES notation for CID 165034978?
The canonical SMILES for CID 165034978 is Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccncc23)cc1.Clc1ccc(-c2nnc(OC[C@H]3CCCO3)c3cnccc23)cc1.Clc1nnc(OC[C@H]2CCCO2)c2ccncc12.Clc1nnc(OC[C@H]2CCCO2)c2cnccc12.O[B]Oc1ccc(Cl)cc1.
What is the InChIKey of CID 165034978?
The InChIKey is QBVBIRXLUQWKRV-RFEYMLAKSA-N. The full InChI is InChI=1S/2C18H16ClN3O2.2C12H12ClN3O2.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;13-11-10-6-14-4-3-9(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;8-5-1-3-6(4-2-5)10-7-9/h2*3-8,10,14H,1-2,9,11H2;2*3-4,6,8H,1-2,5,7H2;1-4,9H/t2*14-;2*8-;/m1111./s1.
What are the key properties of CID 165034978?
CID 165034978 has a molecular weight of 1370.36 g/mol, XLogP of 13.52, 16 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165034978 is sourced from PubChem (CID 165034978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).