4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C46H26N2OS2 — CID 129279233

IUPAC4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1cc(-c2cccc3c2oc2c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc23)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C46H26N2OS2/c1-3-22-39-34(14-1)36-19-8-17-32(45(36)50-39)28-11-5-10-27(24-28)31-16-7-21-38-42-44(49-43(31)38)41(47-26-48-42)30-13-6-12-29(25-30)33-18-9-20-37-35-15-2-4-23-40(35)51-46(33)37/h1-26H
InChIKeyMFPKDNUGPUMWIQ-UHFFFAOYSA-N
MW686.86 g/mol
LogP13.78
Rot. Bonds4

About 4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 129279233) has the molecular formula C46H26N2OS2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID129279233
Molecular FormulaC46H26N2OS2
Molecular Weight686.86 g/mol
Exact Mass686.15
IUPAC Name4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1cc(-c2cccc3c2oc2c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc23)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C46H26N2OS2/c1-3-22-39-34(14-1)36-19-8-17-32(45(36)50-39)28-11-5-10-27(24-28)31-16-7-21-38-42-44(49-43(31)38)41(47-26-48-42)30-13-6-12-29(25-30)33-18-9-20-37-35-15-2-4-23-40(35)51-46(33)37/h1-26H
InChIKeyMFPKDNUGPUMWIQ-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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 129279233) is 4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1cc(-c2cccc3c2oc2c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc23)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is MFPKDNUGPUMWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2OS2/c1-3-22-39-34(14-1)36-19-8-17-32(45(36)50-39)28-11-5-10-27(24-28)31-16-7-21-38-42-44(49-43(31)38)41(47-26-48-42)30-13-6-12-29(25-30)33-18-9-20-37-35-15-2-4-23-40(35)51-46(33)37/h1-26H.
What are the key properties of 4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
4,6-bis(3-dibenzothiophen-4-ylphenyl)-[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 4,6-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 129279233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).