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

C52H32N2OS2 — CID 137213131

IUPAC4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=Nc2c(oc3ccc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)cc23)C(c2cccc(-c3cccc4c3sc3ccccc34)c2)N1
InChIInChI=1S/C52H32N2OS2/c1-3-22-46-40(16-1)42-20-8-18-38(51(42)56-46)35-13-6-12-33(27-35)31-10-5-11-32(26-31)34-24-25-45-44(29-34)49-50(55-45)48(53-30-54-49)37-15-7-14-36(28-37)39-19-9-21-43-41-17-2-4-23-47(41)57-52(39)43/h1-30,48H,(H,53,54)
InChIKeyOQZJWPBJWXSRGD-UHFFFAOYSA-N
MW764.98 g/mol
LogP15.19
Rot. Bonds5

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

4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 137213131) has the molecular formula C52H32N2OS2 and a molecular weight of 764.98 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
PubChem CID137213131
Molecular FormulaC52H32N2OS2
Molecular Weight764.98 g/mol
Exact Mass764.20
IUPAC Name4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=Nc2c(oc3ccc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)cc23)C(c2cccc(-c3cccc4c3sc3ccccc34)c2)N1
InChIInChI=1S/C52H32N2OS2/c1-3-22-46-40(16-1)42-20-8-18-38(51(42)56-46)35-13-6-12-33(27-35)31-10-5-11-32(26-31)34-24-25-45-44(29-34)49-50(55-45)48(53-30-54-49)37-15-7-14-36(28-37)39-19-9-21-43-41-17-2-4-23-47(41)57-52(39)43/h1-30,48H,(H,53,54)
InChIKeyOQZJWPBJWXSRGD-UHFFFAOYSA-N
XLogP15.19
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.98
LogP ≤ 515.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 129293631
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one
CID 177106363
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
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-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
2,9-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]quinoxaline
CID 134273503
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
2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine
CID 146600430
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine (CID 137213131) is 4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine is C1=Nc2c(oc3ccc(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)cc23)C(c2cccc(-c3cccc4c3sc3ccccc34)c2)N1.
What is the InChIKey of 4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OQZJWPBJWXSRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2OS2/c1-3-22-46-40(16-1)42-20-8-18-38(51(42)56-46)35-13-6-12-33(27-35)31-10-5-11-32(26-31)34-24-25-45-44(29-34)49-50(55-45)48(53-30-54-49)37-15-7-14-36(28-37)39-19-9-21-43-41-17-2-4-23-47(41)57-52(39)43/h1-30,48H,(H,53,54).
What are the key properties of 4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 764.98 g/mol, XLogP of 15.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 137213131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).