CID 160699482

C42H26B2Cl3N6O4 — CID 160699482

IUPAC—
SMILESClc1nc(-c2ccccc2)nc(-c2cccc3c2oc2ccccc23)n1.Clc1nc(Cl)nc(-c2ccccc2)n1.OB(O)c1cccc2c1oc1ccccc12.[B]
InChIInChI=1S/C21H12ClN3O.C12H9BO3.C9H5Cl2N3.B/c22-21-24-19(13-7-2-1-3-8-13)23-20(25-21)16-11-6-10-15-14-9-4-5-12-17(14)26-18(15)16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;/h1-12H;1-7,14-15H;1-5H;
InChIKeyRITOKAPVJKTKHR-UHFFFAOYSA-N
MW806.69 g/mol
LogP9.49
Rot. Bonds4

About CID 160699482

CID 160699482 (PubChem CID 160699482) has the molecular formula C42H26B2Cl3N6O4 and a molecular weight of 806.69 g/mol.

Molecular Properties

Compound NameCID 160699482
PubChem CID160699482
Molecular FormulaC42H26B2Cl3N6O4
Molecular Weight806.69 g/mol
Exact Mass805.13
IUPAC Name—
SMILESClc1nc(-c2ccccc2)nc(-c2cccc3c2oc2ccccc23)n1.Clc1nc(Cl)nc(-c2ccccc2)n1.OB(O)c1cccc2c1oc1ccccc12.[B]
InChIInChI=1S/C21H12ClN3O.C12H9BO3.C9H5Cl2N3.B/c22-21-24-19(13-7-2-1-3-8-13)23-20(25-21)16-11-6-10-15-14-9-4-5-12-17(14)26-18(15)16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;/h1-12H;1-7,14-15H;1-5H;
InChIKeyRITOKAPVJKTKHR-UHFFFAOYSA-N
XLogP9.49
TPSA144.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.69
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-phenyl-6-(9-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155096858
2-chloro-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138505665
2,4-di(dibenzofuran-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 163620133
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4,6-bis(2-phenylphenyl)-1,3,5-triazine
CID 164942421
2-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942555
2-chloro-4-dibenzofuran-2-yl-6-dibenzofuran-4-yl-1,3,5-triazine
CID 155758027
2-(3-chlorophenyl)-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine
CID 135143486
2-chloro-4-dibenzofuran-4-yl-6-[3-(4-methylphenyl)phenyl]-1,3,5-triazine
CID 169278916
2-dibenzofuran-4-yl-4-phenyl-6-[4-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-1-yl]-1,3,5-triazine
CID 155481121
2-chloro-4-dibenzofuran-4-yl-6-[3-(4-fluorophenyl)phenyl]-1,3,5-triazine
CID 169278824
2-dibenzofuran-4-yl-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 139441684
2-chloro-4-dibenzofuran-4-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845014

Frequently Asked Questions

What is the IUPAC name of CID 160699482?
The IUPAC name of CID 160699482 (CID 160699482) is not available.
What is the SMILES notation for CID 160699482?
The canonical SMILES for CID 160699482 is Clc1nc(-c2ccccc2)nc(-c2cccc3c2oc2ccccc23)n1.Clc1nc(Cl)nc(-c2ccccc2)n1.OB(O)c1cccc2c1oc1ccccc12.[B].
What is the InChIKey of CID 160699482?
The InChIKey is RITOKAPVJKTKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O.C12H9BO3.C9H5Cl2N3.B/c22-21-24-19(13-7-2-1-3-8-13)23-20(25-21)16-11-6-10-15-14-9-4-5-12-17(14)26-18(15)16;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6;/h1-12H;1-7,14-15H;1-5H;.
What are the key properties of CID 160699482?
CID 160699482 has a molecular weight of 806.69 g/mol, XLogP of 9.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160699482 is sourced from PubChem (CID 160699482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).