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

C52H30N2S3 — CID 129291457

IUPAC8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2cccc(-c3ncnc4c3sc3ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc34)c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C52H30N2S3/c1-3-22-45-40(16-1)42-20-8-18-38(50(42)55-45)35-13-5-10-31(26-35)33-12-7-15-37(28-33)48-52-49(54-30-53-48)44-29-34(24-25-47(44)57-52)32-11-6-14-36(27-32)39-19-9-21-43-41-17-2-4-23-46(41)56-51(39)43/h1-30H
InChIKeyDUXIGRYEUQLQQL-UHFFFAOYSA-N
MW779.03 g/mol
LogP15.92
Rot. Bonds5

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

8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 129291457) has the molecular formula C52H30N2S3 and a molecular weight of 779.03 g/mol. Its IUPAC name is 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID129291457
Molecular FormulaC52H30N2S3
Molecular Weight779.03 g/mol
Exact Mass778.16
IUPAC Name8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2cccc(-c3ncnc4c3sc3ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc34)c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C52H30N2S3/c1-3-22-45-40(16-1)42-20-8-18-38(50(42)55-45)35-13-5-10-31(26-35)33-12-7-15-37(28-33)48-52-49(54-30-53-48)44-29-34(24-25-47(44)57-52)32-11-6-14-36(27-32)39-19-9-21-43-41-17-2-4-23-46(41)56-51(39)43/h1-30H
InChIKeyDUXIGRYEUQLQQL-UHFFFAOYSA-N
XLogP15.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.03
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,8-bis(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazoline
CID 155793761
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(6-phenyldibenzothiophen-4-yl)phenyl]benzo[h]quinazoline;8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(8-phenyldibenzothiophen-4-yl)phenyl]benzo[h]quinazoline
CID 157311899
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
4,6-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 129291463
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
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
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
2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline
CID 134273557

Frequently Asked Questions

What is the IUPAC name of 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 129291457) is 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1cc(-c2cccc(-c3ncnc4c3sc3ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc34)c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is DUXIGRYEUQLQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2S3/c1-3-22-45-40(16-1)42-20-8-18-38(50(42)55-45)35-13-5-10-31(26-35)33-12-7-15-37(28-33)48-52-49(54-30-53-48)44-29-34(24-25-47(44)57-52)32-11-6-14-36(27-32)39-19-9-21-43-41-17-2-4-23-46(41)56-51(39)43/h1-30H.
What are the key properties of 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 779.03 g/mol, XLogP of 15.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 129291457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).