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

C58H36N2OS2 — CID 129293631

IUPAC8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=NC(c2cccc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)c2)c2oc3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3c2N1
InChIInChI=1S/C58H36N2OS2/c1-3-25-52-46(19-1)48-23-9-21-44(57(48)62-52)41-16-6-13-37(30-41)35-11-5-12-36(29-35)39-15-8-18-43(32-39)54-56-55(60-34-59-54)50-33-40(27-28-51(50)61-56)38-14-7-17-42(31-38)45-22-10-24-49-47-20-2-4-26-53(47)63-58(45)49/h1-34,54H,(H,59,60)
InChIKeyTZCZWNJJHAGBQY-UHFFFAOYSA-N
MW841.07 g/mol
LogP17.05
Rot. Bonds6

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

8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 129293631) has the molecular formula C58H36N2OS2 and a molecular weight of 841.07 g/mol. Its IUPAC name is 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
PubChem CID129293631
Molecular FormulaC58H36N2OS2
Molecular Weight841.07 g/mol
Exact Mass840.23
IUPAC Name8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESC1=NC(c2cccc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)c2)c2oc3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3c2N1
InChIInChI=1S/C58H36N2OS2/c1-3-25-52-46(19-1)48-23-9-21-44(57(48)62-52)41-16-6-13-37(30-41)35-11-5-12-36(29-35)39-15-8-18-43(32-39)54-56-55(60-34-59-54)50-33-40(27-28-51(50)61-56)38-14-7-17-42(31-38)45-22-10-24-49-47-20-2-4-26-53(47)63-58(45)49/h1-34,54H,(H,59,60)
InChIKeyTZCZWNJJHAGBQY-UHFFFAOYSA-N
XLogP17.05
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.07
LogP ≤ 517.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-dibenzothiophen-4-ylphenyl)-8-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 137213131
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
2,8-bis[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-b]pyrazine
CID 146600430
2,5-bis(3-dibenzothiophen-4-ylphenyl)-1,3,4-oxadiazole
CID 70332108
4-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 156578992
8-dibenzothiophen-4-yl-2-(3-dibenzothiophen-4-ylphenyl)-[1]benzofuro[2,3-b]pyrazine
CID 146600326
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-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240

Frequently Asked Questions

What is the IUPAC name of 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 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) is 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine is C1=NC(c2cccc(-c3cccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)c3)c2)c2oc3ccc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3c2N1.
What is the InChIKey of 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is TZCZWNJJHAGBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2OS2/c1-3-25-52-46(19-1)48-23-9-21-44(57(48)62-52)41-16-6-13-37(30-41)35-11-5-12-36(29-35)39-15-8-18-43(32-39)54-56-55(60-34-59-54)50-33-40(27-28-51(50)61-56)38-14-7-17-42(31-38)45-22-10-24-49-47-20-2-4-26-53(47)63-58(45)49/h1-34,54H,(H,59,60).
What are the key properties of 8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
8-(3-dibenzothiophen-4-ylphenyl)-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 841.07 g/mol, XLogP of 17.05, 6 rotatable bonds, 1 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-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 129293631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).