2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C46H26N2OS2 — CID 162485320

IUPAC2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc4oc5c(-c6cccc7c6sc6ccccc67)nc(-c6cccc7c6sc6ccccc67)nc5c4c3)cc2)cc1
InChIInChI=1S/C46H26N2OS2/c1-2-10-27(11-3-1)28-20-22-29(23-21-28)30-24-25-38-37(26-30)42-43(49-38)41(35-16-8-14-33-31-12-4-6-18-39(31)50-44(33)35)47-46(48-42)36-17-9-15-34-32-13-5-7-19-40(32)51-45(34)36/h1-26H
InChIKeyNKJMDTBTUUQUCS-UHFFFAOYSA-N
MW686.86 g/mol
LogP13.78
Rot. Bonds4

About 2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine

2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 162485320) has the molecular formula C46H26N2OS2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID162485320
Molecular FormulaC46H26N2OS2
Molecular Weight686.86 g/mol
Exact Mass686.15
IUPAC Name2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc4oc5c(-c6cccc7c6sc6ccccc67)nc(-c6cccc7c6sc6ccccc67)nc5c4c3)cc2)cc1
InChIInChI=1S/C46H26N2OS2/c1-2-10-27(11-3-1)28-20-22-29(23-21-28)30-24-25-38-37(26-30)42-43(49-38)41(35-16-8-14-33-31-12-4-6-18-39(31)50-44(33)35)47-46(48-42)36-17-9-15-34-32-13-5-7-19-40(32)51-45(34)36/h1-26H
InChIKeyNKJMDTBTUUQUCS-UHFFFAOYSA-N
XLogP13.78
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 155050043
2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978300
2-phenyl-4-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 154978686
4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 176853530
2-dibenzothiophen-4-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166952521
4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485325
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
4-(4-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578991
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485304
4-dibenzothiophen-4-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 153309418
4-(3-dibenzothiophen-4-ylphenyl)-8-[3-phenyl-5-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170655080
5-[3-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]isoquinoline
CID 163488407

Frequently Asked Questions

What is the IUPAC name of 2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 162485320) is 2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3ccc4oc5c(-c6cccc7c6sc6ccccc67)nc(-c6cccc7c6sc6ccccc67)nc5c4c3)cc2)cc1.
What is the InChIKey of 2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is NKJMDTBTUUQUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2OS2/c1-2-10-27(11-3-1)28-20-22-29(23-21-28)30-24-25-38-37(26-30)42-43(49-38)41(35-16-8-14-33-31-12-4-6-18-39(31)50-44(33)35)47-46(48-42)36-17-9-15-34-32-13-5-7-19-40(32)51-45(34)36/h1-26H.
What are the key properties of 2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 686.86 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 162485320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).