12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole

C51H32N4S — CID 154946496

IUPAC12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4cc(-c5ccccc5)ccc4c4ccc5c6ccccc6sc5c43)c2)cc1
InChIInChI=1S/C51H32N4S/c1-5-15-33(16-6-1)37-25-26-41-43-27-28-44-42-23-13-14-24-46(42)56-48(44)47(43)55(45(41)32-37)40-30-38(34-17-7-2-8-18-34)29-39(31-40)51-53-49(35-19-9-3-10-20-35)52-50(54-51)36-21-11-4-12-22-36/h1-32H
InChIKeyWBXIWXGWFLQPHY-UHFFFAOYSA-N
MW732.91 g/mol
LogP13.67
Rot. Bonds6

About 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 154946496) has the molecular formula C51H32N4S and a molecular weight of 732.91 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
PubChem CID154946496
Molecular FormulaC51H32N4S
Molecular Weight732.91 g/mol
Exact Mass732.23
IUPAC Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4cc(-c5ccccc5)ccc4c4ccc5c6ccccc6sc5c43)c2)cc1
InChIInChI=1S/C51H32N4S/c1-5-15-33(16-6-1)37-25-26-41-43-27-28-44-42-23-13-14-24-46(42)56-48(44)47(43)55(45(41)32-37)40-30-38(34-17-7-2-8-18-34)29-39(31-40)51-53-49(35-19-9-3-10-20-35)52-50(54-51)36-21-11-4-12-22-36/h1-32H
InChIKeyWBXIWXGWFLQPHY-UHFFFAOYSA-N
XLogP13.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946566
12-[3-dibenzothiophen-4-yl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946479
9-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-diphenylcarbazole
CID 146179615
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-4-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946497
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-phenylcarbazol-9-yl)-[1]benzothiolo[2,3-a]carbazole
CID 155006720
12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 159887916
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 165076268
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
12-dibenzothiophen-4-yl-11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385380

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 154946496) is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-n3c4cc(-c5ccccc5)ccc4c4ccc5c6ccccc6sc5c43)c2)cc1.
What is the InChIKey of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is WBXIWXGWFLQPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4S/c1-5-15-33(16-6-1)37-25-26-41-43-27-28-44-42-23-13-14-24-46(42)56-48(44)47(43)55(45(41)32-37)40-30-38(34-17-7-2-8-18-34)29-39(31-40)51-53-49(35-19-9-3-10-20-35)52-50(54-51)36-21-11-4-12-22-36/h1-32H.
What are the key properties of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole?
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 732.91 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 154946496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).