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

C58H34N2OS2 — CID 129291463

IUPAC4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cccc3c2oc2c(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)ncnc23)c1
InChIInChI=1S/C58H34N2OS2/c1-3-28-51-46(20-1)48-25-10-23-44(57(48)62-51)40-17-6-13-36(31-40)35-12-5-16-39(30-35)43-22-9-27-50-54-56(61-55(43)50)53(59-34-60-54)42-19-8-15-38(33-42)37-14-7-18-41(32-37)45-24-11-26-49-47-21-2-4-29-52(47)63-58(45)49/h1-34H
InChIKeyRZOWGDJPQQDRBF-UHFFFAOYSA-N
MW839.06 g/mol
LogP17.11
Rot. Bonds6

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

4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 129291463) has the molecular formula C58H34N2OS2 and a molecular weight of 839.06 g/mol. Its IUPAC name is 4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID129291463
Molecular FormulaC58H34N2OS2
Molecular Weight839.06 g/mol
Exact Mass838.21
IUPAC Name4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cccc3c2oc2c(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)ncnc23)c1
InChIInChI=1S/C58H34N2OS2/c1-3-28-51-46(20-1)48-25-10-23-44(57(48)62-51)40-17-6-13-36(31-40)35-12-5-16-39(30-35)43-22-9-27-50-54-56(61-55(43)50)53(59-34-60-54)42-19-8-15-38(33-42)37-14-7-18-41(32-37)45-24-11-26-49-47-21-2-4-29-52(47)63-58(45)49/h1-34H
InChIKeyRZOWGDJPQQDRBF-UHFFFAOYSA-N
XLogP17.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.06
LogP ≤ 517.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
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
4,8-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-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 129291457
6-(3-dibenzothiophen-4-yl-6-methylcyclohexa-2,4-dien-1-yl)-4-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129293622
4,8-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291419
8-carbazol-9-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-(3-carbazol-9-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-(3-dibenzofuran-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 158582607
8-carbazol-9-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-(3-carbazol-9-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;8-dibenzofuran-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 161391565

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 129291463) is 4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2cccc3c2oc2c(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)ncnc23)c1.
What is the InChIKey of 4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is RZOWGDJPQQDRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2OS2/c1-3-28-51-46(20-1)48-25-10-23-44(57(48)62-51)40-17-6-13-36(31-40)35-12-5-16-39(30-35)43-22-9-27-50-54-56(61-55(43)50)53(59-34-60-54)42-19-8-15-38(33-42)37-14-7-18-41(32-37)45-24-11-26-49-47-21-2-4-29-52(47)63-58(45)49/h1-34H.
What are the key properties of 4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 839.06 g/mol, XLogP of 17.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 129291463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).