6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole

C58H37N5 — CID 169053538

IUPAC6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole
SMILESc1ccc(-c2nc(-c3ccccc3)n3c(-c4ccc(-c5ccc(-c6cc(-c7cccc8ccccc78)nc(-c7cccc8ccccc78)n6)cc5)cc4)c4ccccc4c3n2)cc1
InChIInChI=1S/C58H37N5/c1-3-17-44(18-4-1)55-61-57(45-19-5-2-6-20-45)63-54(49-25-11-12-26-51(49)58(63)62-55)43-35-31-39(32-36-43)38-29-33-42(34-30-38)52-37-53(48-27-13-21-40-15-7-9-23-46(40)48)60-56(59-52)50-28-14-22-41-16-8-10-24-47(41)50/h1-37H
InChIKeyNFDWOMNEOMBGIY-UHFFFAOYSA-N
MW803.97 g/mol
LogP14.65
Rot. Bonds7

About 6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole

6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole (PubChem CID 169053538) has the molecular formula C58H37N5 and a molecular weight of 803.97 g/mol. Its IUPAC name is 6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole.

Molecular Properties

Compound Name6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole
PubChem CID169053538
Molecular FormulaC58H37N5
Molecular Weight803.97 g/mol
Exact Mass803.30
IUPAC Name6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole
SMILESc1ccc(-c2nc(-c3ccccc3)n3c(-c4ccc(-c5ccc(-c6cc(-c7cccc8ccccc78)nc(-c7cccc8ccccc78)n6)cc5)cc4)c4ccccc4c3n2)cc1
InChIInChI=1S/C58H37N5/c1-3-17-44(18-4-1)55-61-57(45-19-5-2-6-20-45)63-54(49-25-11-12-26-51(49)58(63)62-55)43-35-31-39(32-36-43)38-29-33-42(34-30-38)52-37-53(48-27-13-21-40-15-7-9-23-46(40)48)60-56(59-52)50-28-14-22-41-16-8-10-24-47(41)50/h1-37H
InChIKeyNFDWOMNEOMBGIY-UHFFFAOYSA-N
XLogP14.65
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.97
LogP ≤ 514.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053412
2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053567
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
2,6-diphenyl-4-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole
CID 169053647
4-(4-bromophenyl)-6-naphthalen-1-yl-2-phenylpyrimidine
CID 58028637
2-[4-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-6-phenylpyrimidin-2-yl]quinoline
CID 168797123
2-naphthalen-1-yl-4-(3-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465785
N-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 58028726
4-[3-(6-naphthalen-1-ylpyrimidin-4-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 169296937
9-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]carbazole;9-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]carbazole;9-[4-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]carbazole;9-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]carbazole;9-[4-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]phenyl]carbazole
CID 157066444

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole?
The IUPAC name of 6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole (CID 169053538) is 6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole.
What is the SMILES notation for 6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole?
The canonical SMILES for 6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole is c1ccc(-c2nc(-c3ccccc3)n3c(-c4ccc(-c5ccc(-c6cc(-c7cccc8ccccc78)nc(-c7cccc8ccccc78)n6)cc5)cc4)c4ccccc4c3n2)cc1.
What is the InChIKey of 6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole?
The InChIKey is NFDWOMNEOMBGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N5/c1-3-17-44(18-4-1)55-61-57(45-19-5-2-6-20-45)63-54(49-25-11-12-26-51(49)58(63)62-55)43-35-31-39(32-36-43)38-29-33-42(34-30-38)52-37-53(48-27-13-21-40-15-7-9-23-46(40)48)60-56(59-52)50-28-14-22-41-16-8-10-24-47(41)50/h1-37H.
What are the key properties of 6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole?
6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole has a molecular weight of 803.97 g/mol, XLogP of 14.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindole is sourced from PubChem (CID 169053538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).