3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole

C51H30N4OS — CID 90247321

IUPAC3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5sc6cc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)ccc6c5cc43)n2)cc1
InChIInChI=1S/C51H30N4OS/c1-3-12-33(13-4-1)49-52-50(34-14-5-2-6-15-34)54-51(53-49)55-43-20-9-7-16-37(43)41-30-47-42(29-44(41)55)39-27-26-35(28-46(39)57-47)31-22-24-32(25-23-31)36-18-11-19-40-38-17-8-10-21-45(38)56-48(36)40/h1-30H
InChIKeyXKHBDFLAROYYJC-UHFFFAOYSA-N
MW746.90 g/mol
LogP13.90
Rot. Bonds5

About 3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole

3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole (PubChem CID 90247321) has the molecular formula C51H30N4OS and a molecular weight of 746.90 g/mol. Its IUPAC name is 3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
PubChem CID90247321
Molecular FormulaC51H30N4OS
Molecular Weight746.90 g/mol
Exact Mass746.21
IUPAC Name3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5sc6cc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)ccc6c5cc43)n2)cc1
InChIInChI=1S/C51H30N4OS/c1-3-12-33(13-4-1)49-52-50(34-14-5-2-6-15-34)54-51(53-49)55-43-20-9-7-16-37(43)41-30-47-42(29-44(41)55)39-27-26-35(28-46(39)57-47)31-22-24-32(25-23-31)36-18-11-19-40-38-17-8-10-21-45(38)56-48(36)40/h1-30H
InChIKeyXKHBDFLAROYYJC-UHFFFAOYSA-N
XLogP13.90
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole (CID 90247321) is 3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5sc6cc(-c7ccc(-c8cccc9c8oc8ccccc89)cc7)ccc6c5cc43)n2)cc1.
What is the InChIKey of 3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is XKHBDFLAROYYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-3-12-33(13-4-1)49-52-50(34-14-5-2-6-15-34)54-51(53-49)55-43-20-9-7-16-37(43)41-30-47-42(29-44(41)55)39-27-26-35(28-46(39)57-47)31-22-24-32(25-23-31)36-18-11-19-40-38-17-8-10-21-45(38)56-48(36)40/h1-30H.
What are the key properties of 3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole?
3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 746.90 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-dibenzofuran-4-ylphenyl)-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 90247321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).