2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline

C57H37N3S — CID 164716151

IUPAC2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5sc6c(-c7ccccc7)nc7ccccc7c6c5-c5ccccc5)c4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C57H37N3S/c1-5-16-38(17-6-1)40-28-32-42(33-29-40)50-37-51(60-57(59-50)45-34-30-41(31-35-45)39-18-7-2-8-19-39)46-24-15-25-47(36-46)55-52(43-20-9-3-10-21-43)53-48-26-13-14-27-49(48)58-54(56(53)61-55)44-22-11-4-12-23-44/h1-37H
InChIKeyDLNYKQPAKFHAHS-UHFFFAOYSA-N
MW796.01 g/mol
LogP15.58
Rot. Bonds8

About 2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline

2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline (PubChem CID 164716151) has the molecular formula C57H37N3S and a molecular weight of 796.01 g/mol. Its IUPAC name is 2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline.

Molecular Properties

Compound Name2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline
PubChem CID164716151
Molecular FormulaC57H37N3S
Molecular Weight796.01 g/mol
Exact Mass795.27
IUPAC Name2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5sc6c(-c7ccccc7)nc7ccccc7c6c5-c5ccccc5)c4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1
InChIInChI=1S/C57H37N3S/c1-5-16-38(17-6-1)40-28-32-42(33-29-40)50-37-51(60-57(59-50)45-34-30-41(31-35-45)39-18-7-2-8-19-39)46-24-15-25-47(36-46)55-52(43-20-9-3-10-21-43)53-48-26-13-14-27-49(48)58-54(56(53)61-55)44-22-11-4-12-23-44/h1-37H
InChIKeyDLNYKQPAKFHAHS-UHFFFAOYSA-N
XLogP15.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.01
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline
CID 164716410
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-1-triphenylen-2-ylthieno[2,3-c]quinoline
CID 164716452
2,4-diphenyl-3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]quinoline;3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,4-diphenylthieno[3,2-c]quinoline;3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenylthieno[3,2-c]quinoline
CID 165020295
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,4-diphenylthieno[3,2-c]quinoline;2-[4-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-diphenylthieno[3,2-c]quinoline;3,4-diphenyl-2-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thieno[3,2-c]quinoline
CID 165093225
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,2,4-triphenylthieno[2,3-c]quinoline;8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2,4-triphenylthieno[2,3-c]quinoline
CID 165037696
2,3-diphenyl-4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]quinoline
CID 164716105
3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-2-triphenylen-2-ylthieno[3,2-c]quinoline
CID 164716116
8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3,4-triphenylthieno[3,2-c]quinoline;8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,3,4-triphenylthieno[3,2-c]quinoline;2,3,4-triphenyl-8-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]thieno[3,2-c]quinoline
CID 164998302
2-(3,5-diphenylphenyl)-3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenylthieno[3,2-c]quinoline;2-(3,5-diphenylphenyl)-3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[3,2-c]quinoline;2-(3,5-diphenylphenyl)-3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenylthieno[3,2-c]quinoline
CID 165029552
4-phenyl-2-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-triphenylen-2-ylthieno[3,2-c]quinoline
CID 164716121
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-2-(3-phenylphenyl)thieno[3,2-c]quinoline;3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-2-(3-phenylphenyl)thieno[3,2-c]quinoline;4-phenyl-2-(3-phenylphenyl)-3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thieno[3,2-c]quinoline
CID 164971665
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-diphenylthieno[3,2-c]quinoline
CID 164716114

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline?
The IUPAC name of 2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline (CID 164716151) is 2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline.
What is the SMILES notation for 2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline?
The canonical SMILES for 2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5sc6c(-c7ccccc7)nc7ccccc7c6c5-c5ccccc5)c4)nc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1.
What is the InChIKey of 2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline?
The InChIKey is DLNYKQPAKFHAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3S/c1-5-16-38(17-6-1)40-28-32-42(33-29-40)50-37-51(60-57(59-50)45-34-30-41(31-35-45)39-18-7-2-8-19-39)46-24-15-25-47(36-46)55-52(43-20-9-3-10-21-43)53-48-26-13-14-27-49(48)58-54(56(53)61-55)44-22-11-4-12-23-44/h1-37H.
What are the key properties of 2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline?
2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline has a molecular weight of 796.01 g/mol, XLogP of 15.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,4-diphenylthieno[2,3-c]quinoline is sourced from PubChem (CID 164716151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).