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

C40H24N2OS — CID 156578992

IUPAC4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3oc4c(-c5ccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cc5)ncnc4c3c2)cc1
InChIInChI=1S/C40H24N2OS/c1-2-8-25(9-3-1)29-20-21-35-34(23-29)38-39(43-35)37(41-24-42-38)27-18-16-26(17-19-27)28-10-6-11-30(22-28)31-13-7-14-33-32-12-4-5-15-36(32)44-40(31)33/h1-24H
InChIKeyJEAKTAFMJGBITQ-UHFFFAOYSA-N
MW580.71 g/mol
LogP11.41
Rot. Bonds4

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

4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 156578992) has the molecular formula C40H24N2OS and a molecular weight of 580.71 g/mol. Its IUPAC name is 4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID156578992
Molecular FormulaC40H24N2OS
Molecular Weight580.71 g/mol
Exact Mass580.16
IUPAC Name4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3oc4c(-c5ccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cc5)ncnc4c3c2)cc1
InChIInChI=1S/C40H24N2OS/c1-2-8-25(9-3-1)29-20-21-35-34(23-29)38-39(43-35)37(41-24-42-38)27-18-16-26(17-19-27)28-10-6-11-30(22-28)31-13-7-14-33-32-12-4-5-15-36(32)44-40(31)33/h1-24H
InChIKeyJEAKTAFMJGBITQ-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-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485325
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-(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
4-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578604
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
4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291463
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
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-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 156578992) is 4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc3oc4c(-c5ccc(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cc5)ncnc4c3c2)cc1.
What is the InChIKey of 4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is JEAKTAFMJGBITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2OS/c1-2-8-25(9-3-1)29-20-21-35-34(23-29)38-39(43-35)37(41-24-42-38)27-18-16-26(17-19-27)28-10-6-11-30(22-28)31-13-7-14-33-32-12-4-5-15-36(32)44-40(31)33/h1-24H.
What are the key properties of 4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine?
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[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-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 156578992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).