12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole

C39H22N4OS — CID 90085595

IUPAC12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)n2)cc1
InChIInChI=1S/C39H22N4OS/c1-2-10-23(11-3-1)37-40-38(24-18-21-34-30(22-24)27-14-6-9-17-33(27)45-34)42-39(41-37)43-31-15-7-4-12-25(31)28-19-20-29-26-13-5-8-16-32(26)44-36(29)35(28)43/h1-22H
InChIKeyRNLHHJNBPUTNIH-UHFFFAOYSA-N
MW594.70 g/mol
LogP10.57
Rot. Bonds3

About 12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole

12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 90085595) has the molecular formula C39H22N4OS and a molecular weight of 594.70 g/mol. Its IUPAC name is 12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole
PubChem CID90085595
Molecular FormulaC39H22N4OS
Molecular Weight594.70 g/mol
Exact Mass594.15
IUPAC Name12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)n2)cc1
InChIInChI=1S/C39H22N4OS/c1-2-10-23(11-3-1)37-40-38(24-18-21-34-30(22-24)27-14-6-9-17-33(27)45-34)42-39(41-37)43-31-15-7-4-12-25(31)28-19-20-29-26-13-5-8-16-32(26)44-36(29)35(28)43/h1-22H
InChIKeyRNLHHJNBPUTNIH-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 12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole (CID 90085595) is 12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)n2)cc1.
What is the InChIKey of 12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole?
The InChIKey is RNLHHJNBPUTNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4OS/c1-2-10-23(11-3-1)37-40-38(24-18-21-34-30(22-24)27-14-6-9-17-33(27)45-34)42-39(41-37)43-31-15-7-4-12-25(31)28-19-20-29-26-13-5-8-16-32(26)44-36(29)35(28)43/h1-22H.
What are the key properties of 12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole?
12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]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 12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 90085595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).