4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine

C65H44N2S2 — CID 144537261

IUPAC4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine
SMILESC=C/C(=C\C=C/C)c1ccc2sc3c(-c4cccc(-c5cc(-c6cccc(-c7cc(-c8ccccc8)cc8c7sc7ccc(-c9ccccc9)cc78)c6)ncn5)c4)cc(-c4ccccc4)cc3c2c1
InChIInChI=1S/C65H44N2S2/c1-3-5-17-42(4-2)46-28-30-62-56(34-46)58-38-52(44-20-11-7-12-21-44)36-54(64(58)68-62)48-24-15-26-50(32-48)60-40-61(67-41-66-60)51-27-16-25-49(33-51)55-37-53(45-22-13-8-14-23-45)39-59-57-35-47(43-18-9-6-10-19-43)29-31-63(57)69-65(55)59/h3-41H,2H2,1H3/b5-3-,42-17+
InChIKeyAYUOHJLQRLMKPJ-YTEOQWNNSA-N
MW917.22 g/mol
LogP19.03
Rot. Bonds10

About 4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine

4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine (PubChem CID 144537261) has the molecular formula C65H44N2S2 and a molecular weight of 917.22 g/mol. Its IUPAC name is 4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine.

Molecular Properties

Compound Name4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine
PubChem CID144537261
Molecular FormulaC65H44N2S2
Molecular Weight917.22 g/mol
Exact Mass916.29
IUPAC Name4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine
SMILESC=C/C(=C\C=C/C)c1ccc2sc3c(-c4cccc(-c5cc(-c6cccc(-c7cc(-c8ccccc8)cc8c7sc7ccc(-c9ccccc9)cc78)c6)ncn5)c4)cc(-c4ccccc4)cc3c2c1
InChIInChI=1S/C65H44N2S2/c1-3-5-17-42(4-2)46-28-30-62-56(34-46)58-38-52(44-20-11-7-12-21-44)36-54(64(58)68-62)48-24-15-26-50(32-48)60-40-61(67-41-66-60)51-27-16-25-49(33-51)55-37-53(45-22-13-8-14-23-45)39-59-57-35-47(43-18-9-6-10-19-43)29-31-63(57)69-65(55)59/h3-41H,2H2,1H3/b5-3-,42-17+
InChIKeyAYUOHJLQRLMKPJ-YTEOQWNNSA-N
XLogP19.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.22
LogP ≤ 519.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]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

4,6-bis[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]pyrimidine;4,6-bis[3-(6-phenyldibenzothiophen-4-yl)phenyl]pyrimidine;4,6-bis[3-(2,6,8-triphenyldibenzothiophen-4-yl)phenyl]pyrimidine
CID 158243456
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(4-methylphenyl)dibenzothiophene;prop-1-ene
CID 144892948
4-phenyl-2,8-bis(3-phenylphenyl)dibenzothiophene
CID 141356979
2-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]pyridine
CID 121313286
6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89417069
4-[3-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
CID 153289591
3-[3-[3-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 89425352
4-[3-dibenzothiophen-4-yl-5-[2-[3-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-4-yl]phenyl]-2,6-diphenylpyrimidine
CID 137465827
4-dibenzothiophen-4-yl-6-(3,5-diphenylphenyl)pyrimidine
CID 155078247
2-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332069
3-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N,N-dimethylaniline
CID 145264859
4-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349921

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine?
The IUPAC name of 4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine (CID 144537261) is 4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine.
What is the SMILES notation for 4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine?
The canonical SMILES for 4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine is C=C/C(=C\C=C/C)c1ccc2sc3c(-c4cccc(-c5cc(-c6cccc(-c7cc(-c8ccccc8)cc8c7sc7ccc(-c9ccccc9)cc78)c6)ncn5)c4)cc(-c4ccccc4)cc3c2c1.
What is the InChIKey of 4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine?
The InChIKey is AYUOHJLQRLMKPJ-YTEOQWNNSA-N. The full InChI is InChI=1S/C65H44N2S2/c1-3-5-17-42(4-2)46-28-30-62-56(34-46)58-38-52(44-20-11-7-12-21-44)36-54(64(58)68-62)48-24-15-26-50(32-48)60-40-61(67-41-66-60)51-27-16-25-49(33-51)55-37-53(45-22-13-8-14-23-45)39-59-57-35-47(43-18-9-6-10-19-43)29-31-63(57)69-65(55)59/h3-41H,2H2,1H3/b5-3-,42-17+.
What are the key properties of 4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine?
4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine has a molecular weight of 917.22 g/mol, XLogP of 19.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]-6-[3-[8-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-phenyldibenzothiophen-4-yl]phenyl]pyrimidine is sourced from PubChem (CID 144537261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).