4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

C37H21N5OS — CID 118245256

IUPAC4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3ccc(-c5ncnc6c5sc5ccccc56)cc34)n2)cc1
InChIInChI=1S/C37H21N5OS/c1-3-10-22(11-4-1)35-40-36(23-12-5-2-6-13-23)42-37(41-35)27-16-9-15-25-28-20-24(18-19-29(28)43-33(25)27)31-34-32(39-21-38-31)26-14-7-8-17-30(26)44-34/h1-21H
InChIKeyKRFHPGGRXBWRDI-UHFFFAOYSA-N
MW583.68 g/mol
LogP9.60
Rot. Bonds4

About 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118245256) has the molecular formula C37H21N5OS and a molecular weight of 583.68 g/mol. Its IUPAC name is 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118245256
Molecular FormulaC37H21N5OS
Molecular Weight583.68 g/mol
Exact Mass583.15
IUPAC Name4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3ccc(-c5ncnc6c5sc5ccccc56)cc34)n2)cc1
InChIInChI=1S/C37H21N5OS/c1-3-10-22(11-4-1)35-40-36(23-12-5-2-6-13-23)42-37(41-35)27-16-9-15-25-28-20-24(18-19-29(28)43-33(25)27)31-34-32(39-21-38-31)26-14-7-8-17-30(26)44-34/h1-21H
InChIKeyKRFHPGGRXBWRDI-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 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 118245256) is 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3ccc(-c5ncnc6c5sc5ccccc56)cc34)n2)cc1.
What is the InChIKey of 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KRFHPGGRXBWRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5OS/c1-3-10-22(11-4-1)35-40-36(23-12-5-2-6-13-23)42-37(41-35)27-16-9-15-25-28-20-24(18-19-29(28)43-33(25)27)31-34-32(39-21-38-31)26-14-7-8-17-30(26)44-34/h1-21H.
What are the key properties of 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[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 4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118245256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).