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

C40H24N2OS — CID 162485325

IUPAC4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc4oc5c(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)ncnc5c4c3)cc2)cc1
InChIInChI=1S/C40H24N2OS/c1-2-7-25(8-3-1)26-13-15-27(16-14-26)30-21-22-35-34(23-30)38-39(43-35)37(41-24-42-38)29-19-17-28(18-20-29)31-10-6-11-33-32-9-4-5-12-36(32)44-40(31)33/h1-24H
InChIKeyMADQICDFDINQOP-UHFFFAOYSA-N
MW580.71 g/mol
LogP11.41
Rot. Bonds4

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

4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 162485325) has the molecular formula C40H24N2OS and a molecular weight of 580.71 g/mol. Its IUPAC name is 4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID162485325
Molecular FormulaC40H24N2OS
Molecular Weight580.71 g/mol
Exact Mass580.16
IUPAC Name4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3ccc4oc5c(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)ncnc5c4c3)cc2)cc1
InChIInChI=1S/C40H24N2OS/c1-2-7-25(8-3-1)26-13-15-27(16-14-26)30-21-22-35-34(23-30)38-39(43-35)37(41-24-42-38)29-19-17-28(18-20-29)31-10-6-11-33-32-9-4-5-12-36(32)44-40(31)33/h1-24H
InChIKeyMADQICDFDINQOP-UHFFFAOYSA-N
XLogP11.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578991
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485304
4-(3-dibenzothiophen-4-ylphenyl)-8-[3-phenyl-5-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 170655080
8-(3-dibenzofuran-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-dibenzothiophen-4-yl-4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 159560395
4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291419
8-chloro-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine;phenylboronic acid
CID 158362592
4-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578604
4,8-bis(3-dibenzothiophen-4-ylphenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4,8-bis(3-dibenzothiophen-4-ylphenyl)-6-phenyl-[1]benzofuro[3,2-d]pyrimidine;4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 160742513
4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291463
8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 159799656
4-carbazol-9-yl-8-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129291441

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 162485325) is 4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3ccc4oc5c(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)ncnc5c4c3)cc2)cc1.
What is the InChIKey of 4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is MADQICDFDINQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2OS/c1-2-7-25(8-3-1)26-13-15-27(16-14-26)30-21-22-35-34(23-30)38-39(43-35)37(41-24-42-38)29-19-17-28(18-20-29)31-10-6-11-33-32-9-4-5-12-36(32)44-40(31)33/h1-24H.
What are the key properties of 4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine?
4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 580.71 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dibenzothiophen-4-ylphenyl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 162485325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).