6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine

C37H21N5OS — CID 118245291

IUPAC6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-c6cccc7c6oc6cncnc67)cc5c4c3)n2)cc1
InChIInChI=1S/C37H21N5OS/c1-3-8-22(9-4-1)35-40-36(23-10-5-2-6-11-23)42-37(41-35)25-15-17-32-29(19-25)28-18-24(14-16-31(28)44-32)26-12-7-13-27-33-30(43-34(26)27)20-38-21-39-33/h1-21H
InChIKeyPUDLTRNFZMUGNM-UHFFFAOYSA-N
MW583.68 g/mol
LogP9.60
Rot. Bonds4

About 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine

6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118245291) has the molecular formula C37H21N5OS and a molecular weight of 583.68 g/mol. Its IUPAC name is 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118245291
Molecular FormulaC37H21N5OS
Molecular Weight583.68 g/mol
Exact Mass583.15
IUPAC Name6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-c6cccc7c6oc6cncnc67)cc5c4c3)n2)cc1
InChIInChI=1S/C37H21N5OS/c1-3-8-22(9-4-1)35-40-36(23-10-5-2-6-11-23)42-37(41-35)25-15-17-32-29(19-25)28-18-24(14-16-31(28)44-32)26-12-7-13-27-33-30(43-34(26)27)20-38-21-39-33/h1-21H
InChIKeyPUDLTRNFZMUGNM-UHFFFAOYSA-N
XLogP9.60
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 118245291) is 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-c6cccc7c6oc6cncnc67)cc5c4c3)n2)cc1.
What is the InChIKey of 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is PUDLTRNFZMUGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5OS/c1-3-8-22(9-4-1)35-40-36(23-10-5-2-6-11-23)42-37(41-35)25-15-17-32-29(19-25)28-18-24(14-16-31(28)44-32)26-12-7-13-27-33-30(43-34(26)27)20-38-21-39-33/h1-21H.
What are the key properties of 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine?
6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 583.68 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118245291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).