4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine

C44H24N2O2S — CID 166975746

IUPAC4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccccc45)c4sc5ccccc5c4n3)c3oc4cc5ccccc5cc4c23)cc1
InChIInChI=1S/C44H24N2O2S/c1-2-10-25(11-3-1)29-20-21-33(42-39(29)34-22-26-12-4-5-13-27(26)23-37(34)48-42)44-45-40(43-41(46-44)32-15-7-9-17-38(32)49-43)28-18-19-31-30-14-6-8-16-35(30)47-36(31)24-28/h1-24H
InChIKeyRIDKQMGFZJZCGL-UHFFFAOYSA-N
MW644.76 g/mol
LogP12.80
Rot. Bonds3

About 4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 166975746) has the molecular formula C44H24N2O2S and a molecular weight of 644.76 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID166975746
Molecular FormulaC44H24N2O2S
Molecular Weight644.76 g/mol
Exact Mass644.16
IUPAC Name4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccccc45)c4sc5ccccc5c4n3)c3oc4cc5ccccc5cc4c23)cc1
InChIInChI=1S/C44H24N2O2S/c1-2-10-25(11-3-1)29-20-21-33(42-39(29)34-22-26-12-4-5-13-27(26)23-37(34)48-42)44-45-40(43-41(46-44)32-15-7-9-17-38(32)49-43)28-18-19-31-30-14-6-8-16-35(30)47-36(31)24-28/h1-24H
InChIKeyRIDKQMGFZJZCGL-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)naphtho[2,3-b][1]benzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 166975067
2-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156554089
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092022
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-dibenzofuran-2-yl-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519709
4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152851071
2-dibenzofuran-4-yl-4-(4-naphthalen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092362
4-(4-naphthalen-2-ylphenyl)-2-(6-phenylnaphtho[1,2-b][1]benzofuran-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048819
4-naphthalen-2-yl-2-[4-(3-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092018
2-[7-(3,5-diphenylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 177129854
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 166975746) is 4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4ccccc45)c4sc5ccccc5c4n3)c3oc4cc5ccccc5cc4c23)cc1.
What is the InChIKey of 4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RIDKQMGFZJZCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N2O2S/c1-2-10-25(11-3-1)29-20-21-33(42-39(29)34-22-26-12-4-5-13-27(26)23-37(34)48-42)44-45-40(43-41(46-44)32-15-7-9-17-38(32)49-43)28-18-19-31-30-14-6-8-16-35(30)47-36(31)24-28/h1-24H.
What are the key properties of 4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-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 4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 166975746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).