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

C39H22N4OS — CID 118153897

IUPAC5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)n2)cc1
InChIInChI=1S/C39H22N4OS/c1-2-11-23(12-3-1)37-40-38(29-17-10-16-26-24-13-5-8-19-32(24)44-35(26)29)42-39(41-37)43-30-18-7-4-15-28(30)34-31(43)22-21-27-25-14-6-9-20-33(25)45-36(27)34/h1-22H
InChIKeyBQIPYPAFHULFLC-UHFFFAOYSA-N
MW594.70 g/mol
LogP10.57
Rot. Bonds3

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

5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 118153897) has the molecular formula C39H22N4OS and a molecular weight of 594.70 g/mol. Its IUPAC name is 5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole
PubChem CID118153897
Molecular FormulaC39H22N4OS
Molecular Weight594.70 g/mol
Exact Mass594.15
IUPAC Name5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)n2)cc1
InChIInChI=1S/C39H22N4OS/c1-2-11-23(12-3-1)37-40-38(29-17-10-16-26-24-13-5-8-19-32(24)44-35(26)29)42-39(41-37)43-30-18-7-4-15-28(30)34-31(43)22-21-27-25-14-6-9-20-33(25)45-36(27)34/h1-22H
InChIKeyBQIPYPAFHULFLC-UHFFFAOYSA-N
XLogP10.57
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole (CID 118153897) is 5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-n3c4ccccc4c4c5sc6ccccc6c5ccc43)n2)cc1.
What is the InChIKey of 5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is BQIPYPAFHULFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4OS/c1-2-11-23(12-3-1)37-40-38(29-17-10-16-26-24-13-5-8-19-32(24)44-35(26)29)42-39(41-37)43-30-18-7-4-15-28(30)34-31(43)22-21-27-25-14-6-9-20-33(25)45-36(27)34/h1-22H.
What are the key properties of 5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole?
5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 594.70 g/mol, XLogP of 10.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 118153897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).