2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline

C60H38N4S — CID 118640887

IUPAC2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccc5c(c4)sc4cc(-c6nc(-c7cccc(-c8ccccc8)c7)c7ccccc7n6)ccc45)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C60H38N4S/c1-5-16-39(17-6-1)43-24-15-25-45(32-43)58-52-26-13-14-27-53(52)61-60(64-58)46-29-31-51-50-30-28-44(36-56(50)65-57(51)37-46)54-38-55(63-59(62-54)42-22-11-4-12-23-42)49-34-47(40-18-7-2-8-19-40)33-48(35-49)41-20-9-3-10-21-41/h1-38H
InChIKeyPZGXFNMURBXCRK-UHFFFAOYSA-N
MW847.06 g/mol
LogP16.12
Rot. Bonds8

About 2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline

2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline (PubChem CID 118640887) has the molecular formula C60H38N4S and a molecular weight of 847.06 g/mol. Its IUPAC name is 2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline.

Molecular Properties

Compound Name2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline
PubChem CID118640887
Molecular FormulaC60H38N4S
Molecular Weight847.06 g/mol
Exact Mass846.28
IUPAC Name2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccc5c(c4)sc4cc(-c6nc(-c7cccc(-c8ccccc8)c7)c7ccccc7n6)ccc45)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C60H38N4S/c1-5-16-39(17-6-1)43-24-15-25-45(32-43)58-52-26-13-14-27-53(52)61-60(64-58)46-29-31-51-50-30-28-44(36-56(50)65-57(51)37-46)54-38-55(63-59(62-54)42-22-11-4-12-23-42)49-34-47(40-18-7-2-8-19-40)33-48(35-49)41-20-9-3-10-21-41/h1-38H
InChIKeyPZGXFNMURBXCRK-UHFFFAOYSA-N
XLogP16.12
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.06
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 138613719
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712
7-(3-dibenzothiophen-3-ylphenyl)-2,4-diphenylquinazoline
CID 165028329
2-[4-(4-phenylphenyl)phenyl]-4-[3-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]phenyl]quinazoline
CID 146825143
4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-2-phenylquinazoline
CID 126579137
7-dibenzothiophen-2-yl-2,4-diphenylquinazoline;7-(4-dibenzothiophen-2-ylphenyl)-2,4-diphenylquinazoline;2-dibenzothiophen-3-yl-3-[4-(3-phenylphenyl)phenyl]quinoxaline
CID 165020673
2,4-di(dibenzothiophen-3-yl)-6-(3-naphthalen-2-yl-5-phenylphenyl)pyrimidine
CID 138729846
2,4-diphenyl-6-[7-[3-(3-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624639
2-[7-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 166952939

Frequently Asked Questions

What is the IUPAC name of 2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline?
The IUPAC name of 2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline (CID 118640887) is 2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline.
What is the SMILES notation for 2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline?
The canonical SMILES for 2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccc5c(c4)sc4cc(-c6nc(-c7cccc(-c8ccccc8)c7)c7ccccc7n6)ccc45)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline?
The InChIKey is PZGXFNMURBXCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4S/c1-5-16-39(17-6-1)43-24-15-25-45(32-43)58-52-26-13-14-27-53(52)61-60(64-58)46-29-31-51-50-30-28-44(36-56(50)65-57(51)37-46)54-38-55(63-59(62-54)42-22-11-4-12-23-42)49-34-47(40-18-7-2-8-19-40)33-48(35-49)41-20-9-3-10-21-41/h1-38H.
What are the key properties of 2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline?
2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline has a molecular weight of 847.06 g/mol, XLogP of 16.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]dibenzothiophen-3-yl]-4-(3-phenylphenyl)quinazoline is sourced from PubChem (CID 118640887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).