2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole

C42H25N7S2Si — CID 171449997

IUPAC2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
SMILESc1ccc([Si]2(c3cccc(-c4nc(-c5nc6ccccc6s5)nc(-c5nc6ccccc6s5)n4)c3)c3ccccc3-n3c2nc2ccccc23)cc1
InChIInChI=1S/C42H25N7S2Si/c1-2-14-27(15-3-1)52(36-24-11-8-21-33(36)49-32-20-7-4-17-29(32)45-42(49)52)28-16-12-13-26(25-28)37-46-38(40-43-30-18-5-9-22-34(30)50-40)48-39(47-37)41-44-31-19-6-10-23-35(31)51-41/h1-25H
InChIKeySOVNQCVIWFZBFC-UHFFFAOYSA-N
MW719.93 g/mol
LogP7.12
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole

2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole (PubChem CID 171449997) has the molecular formula C42H25N7S2Si and a molecular weight of 719.93 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
PubChem CID171449997
Molecular FormulaC42H25N7S2Si
Molecular Weight719.93 g/mol
Exact Mass719.14
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
SMILESc1ccc([Si]2(c3cccc(-c4nc(-c5nc6ccccc6s5)nc(-c5nc6ccccc6s5)n4)c3)c3ccccc3-n3c2nc2ccccc23)cc1
InChIInChI=1S/C42H25N7S2Si/c1-2-14-27(15-3-1)52(36-24-11-8-21-33(36)49-32-20-7-4-17-29(32)45-42(49)52)28-16-12-13-26(25-28)37-46-38(40-43-30-18-5-9-22-34(30)50-40)48-39(47-37)41-44-31-19-6-10-23-35(31)51-41/h1-25H
InChIKeySOVNQCVIWFZBFC-UHFFFAOYSA-N
XLogP7.12
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6,6-bis[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]benzimidazolo[1,2-a][1,3]benzazasilole
CID 171449978
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,6-diphenylbenzimidazolo[1,2-a][1,3]benzazasilole
CID 171450028
13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-13-phenyl-1-aza-13-silapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 177074538
2-[4-carbazol-9-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 171756549
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
2-phenyl-4,6-bis[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]-1,3,5-triazine
CID 176643494
2-[2-[12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole
CID 166583027
2-[3-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
CID 168832578
2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzothiazole
CID 149057989
2-[3-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 140607089
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740318

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole (CID 171449997) is 2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole is c1ccc([Si]2(c3cccc(-c4nc(-c5nc6ccccc6s5)nc(-c5nc6ccccc6s5)n4)c3)c3ccccc3-n3c2nc2ccccc23)cc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole?
The InChIKey is SOVNQCVIWFZBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N7S2Si/c1-2-14-27(15-3-1)52(36-24-11-8-21-33(36)49-32-20-7-4-17-29(32)45-42(49)52)28-16-12-13-26(25-28)37-46-38(40-43-30-18-5-9-22-34(30)50-40)48-39(47-37)41-44-31-19-6-10-23-35(31)51-41/h1-25H.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole?
2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole has a molecular weight of 719.93 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-6-[3-(6-phenylbenzimidazolo[1,2-a][1,3]benzazasilol-6-yl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 171449997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).