4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine

C72H42N4O3S — CID 163960598

IUPAC4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5oc6cc(-c7cccc(-c8cccc(-c9nc(-c%10ccc%11sc%12ccccc%12c%11c%10)cc(-c%10cc%11ccccc%11o%10)n9)c8)c7)ccc6c5c4)cc(-c4cc5ccccc5o4)n3)c2)cc1
InChIInChI=1S/C72H42N4O3S/c1-2-13-43(14-3-1)44-17-11-21-53(34-44)71-73-59(41-61(75-71)67-39-51-15-4-7-24-63(51)77-67)49-28-31-65-57(36-49)55-30-27-48(38-66(55)79-65)46-19-10-18-45(33-46)47-20-12-22-54(35-47)72-74-60(42-62(76-72)68-40-52-16-5-8-25-64(52)78-68)50-29-32-70-58(37-50)56-23-6-9-26-69(56)80-70/h1-42H
InChIKeySHBYHONJIZVMPJ-UHFFFAOYSA-N
MW1043.22 g/mol
LogP20.03
Rot. Bonds9

About 4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine

4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine (PubChem CID 163960598) has the molecular formula C72H42N4O3S and a molecular weight of 1043.22 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine
PubChem CID163960598
Molecular FormulaC72H42N4O3S
Molecular Weight1043.22 g/mol
Exact Mass1042.30
IUPAC Name4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc5oc6cc(-c7cccc(-c8cccc(-c9nc(-c%10ccc%11sc%12ccccc%12c%11c%10)cc(-c%10cc%11ccccc%11o%10)n9)c8)c7)ccc6c5c4)cc(-c4cc5ccccc5o4)n3)c2)cc1
InChIInChI=1S/C72H42N4O3S/c1-2-13-43(14-3-1)44-17-11-21-53(34-44)71-73-59(41-61(75-71)67-39-51-15-4-7-24-63(51)77-67)49-28-31-65-57(36-49)55-30-27-48(38-66(55)79-65)46-19-10-18-45(33-46)47-20-12-22-54(35-47)72-74-60(42-62(76-72)68-40-52-16-5-8-25-64(52)78-68)50-29-32-70-58(37-50)56-23-6-9-26-69(56)80-70/h1-42H
InChIKeySHBYHONJIZVMPJ-UHFFFAOYSA-N
XLogP20.03
TPSA90.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.22
LogP ≤ 520.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine 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-dibenzothiophen-2-yl-2-[3,5-di(dibenzofuran-2-yl)phenyl]-6-phenylpyrimidine
CID 137465858
2-dibenzothiophen-2-yl-4-phenyl-6-(8-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171597424
4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-2-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 169280081
4,6-di(dibenzofuran-3-yl)-2-[3-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzofuran-3-yl)-2-(3-phenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazine
CID 160781229
2,4-di(dibenzofuran-3-yl)-6-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]pyrimidine;4,6-di(dibenzothiophen-3-yl)-2-(3-phenylphenyl)pyrimidine
CID 158713943
2-(8-dibenzothiophen-2-yldibenzofuran-3-yl)-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 166009417
4-dibenzofuran-3-yl-2-dibenzothiophen-2-yl-6-dibenzothiophen-3-ylpyrimidine
CID 138736532
4-dibenzofuran-2-yl-6-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 171585383
4-[4-(3-dibenzofuran-3-yl-5-phenylphenyl)phenyl]-2-dibenzothiophen-2-yl-6-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)pyrimidine
CID 170131684
2-(8-dibenzofuran-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 139549099
2-[8-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 171597450
2-dibenzofuran-2-yl-4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583292

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine?
The IUPAC name of 4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine (CID 163960598) is 4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine?
The canonical SMILES for 4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccc5oc6cc(-c7cccc(-c8cccc(-c9nc(-c%10ccc%11sc%12ccccc%12c%11c%10)cc(-c%10cc%11ccccc%11o%10)n9)c8)c7)ccc6c5c4)cc(-c4cc5ccccc5o4)n3)c2)cc1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine?
The InChIKey is SHBYHONJIZVMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N4O3S/c1-2-13-43(14-3-1)44-17-11-21-53(34-44)71-73-59(41-61(75-71)67-39-51-15-4-7-24-63(51)77-67)49-28-31-65-57(36-49)55-30-27-48(38-66(55)79-65)46-19-10-18-45(33-46)47-20-12-22-54(35-47)72-74-60(42-62(76-72)68-40-52-16-5-8-25-64(52)78-68)50-29-32-70-58(37-50)56-23-6-9-26-69(56)80-70/h1-42H.
What are the key properties of 4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine?
4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine has a molecular weight of 1043.22 g/mol, XLogP of 20.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-2-[3-[3-[8-[6-(1-benzofuran-2-yl)-2-(3-phenylphenyl)pyrimidin-4-yl]dibenzofuran-3-yl]phenyl]phenyl]-6-dibenzothiophen-2-ylpyrimidine is sourced from PubChem (CID 163960598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).