2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

C44H24N2O2S — CID 170092362

IUPAC2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3ccc(-c4nc(-c5cccc6c5oc5ccccc56)nc5c4sc4ccccc45)c4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C44H24N2O2S/c1-2-11-26-24-27(21-20-25(26)10-1)28-22-23-33(38-31-13-4-7-18-36(31)48-42(28)38)40-43-39(32-14-5-8-19-37(32)49-43)45-44(46-40)34-16-9-15-30-29-12-3-6-17-35(29)47-41(30)34/h1-24H
InChIKeyXRTKTLRKPCVWGF-UHFFFAOYSA-N
MW644.76 g/mol
LogP12.80
Rot. Bonds3

About 2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170092362) has the molecular formula C44H24N2O2S and a molecular weight of 644.76 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170092362
Molecular FormulaC44H24N2O2S
Molecular Weight644.76 g/mol
Exact Mass644.16
IUPAC Name2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3ccc(-c4nc(-c5cccc6c5oc5ccccc56)nc5c4sc4ccccc45)c4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C44H24N2O2S/c1-2-11-26-24-27(21-20-25(26)10-1)28-22-23-33(38-31-13-4-7-18-36(31)48-42(28)38)40-43-39(32-14-5-8-19-37(32)49-43)45-44(46-40)34-16-9-15-30-29-12-3-6-17-35(29)47-41(30)34/h1-24H
InChIKeyXRTKTLRKPCVWGF-UHFFFAOYSA-N
XLogP12.80
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092022
4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092018
2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156558162
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 166975067
4-(4-naphthalen-2-ylphenyl)-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048817
2-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 169048792
2-[4-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 170092017
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163547300
4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091950
4-naphthalen-2-yl-2-[6-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091875
2-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156554089
5-[4-(2-dibenzofuran-4-yl-6-naphthalen-2-ylpyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-c]isoquinoline
CID 163761790

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170092362) is 2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3ccc(-c4nc(-c5cccc6c5oc5ccccc56)nc5c4sc4ccccc45)c4c3oc3ccccc34)ccc2c1.
What is the InChIKey of 2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is XRTKTLRKPCVWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2O2S/c1-2-11-26-24-27(21-20-25(26)10-1)28-22-23-33(38-31-13-4-7-18-36(31)48-42(28)38)40-43-39(32-14-5-8-19-37(32)49-43)45-44(46-40)34-16-9-15-30-29-12-3-6-17-35(29)47-41(30)34/h1-24H.
What are the key properties of 2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 644.76 g/mol, XLogP of 12.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170092362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).