2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole

C51H30N4OS — CID 118020081

IUPAC2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5ccc6c(c5)c5c7sc8ccccc8c7ccc5n6-c5ccccc5)cccc34)n2)cc1
InChIInChI=1S/C51H30N4OS/c1-4-14-31(15-5-1)49-52-50(32-16-6-2-7-17-32)54-51(53-49)40-24-13-23-38-37-22-12-21-35(46(37)56-47(38)40)33-26-28-42-41(30-33)45-43(55(42)34-18-8-3-9-19-34)29-27-39-36-20-10-11-25-44(36)57-48(39)45/h1-30H
InChIKeyIKHYDZCKKWHMAF-UHFFFAOYSA-N
MW746.90 g/mol
LogP13.90
Rot. Bonds5

About 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole

2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 118020081) has the molecular formula C51H30N4OS and a molecular weight of 746.90 g/mol. Its IUPAC name is 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
PubChem CID118020081
Molecular FormulaC51H30N4OS
Molecular Weight746.90 g/mol
Exact Mass746.21
IUPAC Name2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5ccc6c(c5)c5c7sc8ccccc8c7ccc5n6-c5ccccc5)cccc34)n2)cc1
InChIInChI=1S/C51H30N4OS/c1-4-14-31(15-5-1)49-52-50(32-16-6-2-7-17-32)54-51(53-49)40-24-13-23-38-37-22-12-21-35(46(37)56-47(38)40)33-26-28-42-41(30-33)45-43(55(42)34-18-8-3-9-19-34)29-27-39-36-20-10-11-25-44(36)57-48(39)45/h1-30H
InChIKeyIKHYDZCKKWHMAF-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 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (CID 118020081) is 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5ccc6c(c5)c5c7sc8ccccc8c7ccc5n6-c5ccccc5)cccc34)n2)cc1.
What is the InChIKey of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is IKHYDZCKKWHMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-4-14-31(15-5-1)49-52-50(32-16-6-2-7-17-32)54-51(53-49)40-24-13-23-38-37-22-12-21-35(46(37)56-47(38)40)33-26-28-42-41(30-33)45-43(55(42)34-18-8-3-9-19-34)29-27-39-36-20-10-11-25-44(36)57-48(39)45/h1-30H.
What are the key properties of 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]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 2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 118020081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).