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

C49H34N4 — CID 169053546

IUPAC2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole
SMILESC1=C(c2ccccc2)c2ccccc2NC1c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc4c5ccccc5c(-c5ccccc5)n34)c2)c1
InChIInChI=1S/C49H34N4/c1-4-16-33(17-5-1)43-32-45(50-44-29-13-12-26-40(43)44)38-24-14-22-36(30-38)37-23-15-25-39(31-37)48-51-47(35-20-8-3-9-21-35)52-49-42-28-11-10-27-41(42)46(53(48)49)34-18-6-2-7-19-34/h1-32,45,50H
InChIKeyVGSYEHITXPMMEK-UHFFFAOYSA-N
MW678.84 g/mol
LogP12.15
Rot. Bonds6

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

2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole (PubChem CID 169053546) has the molecular formula C49H34N4 and a molecular weight of 678.84 g/mol. Its IUPAC name is 2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole.

Molecular Properties

Compound Name2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole
PubChem CID169053546
Molecular FormulaC49H34N4
Molecular Weight678.84 g/mol
Exact Mass678.28
IUPAC Name2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole
SMILESC1=C(c2ccccc2)c2ccccc2NC1c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc4c5ccccc5c(-c5ccccc5)n34)c2)c1
InChIInChI=1S/C49H34N4/c1-4-16-33(17-5-1)43-32-45(50-44-29-13-12-26-40(43)44)38-24-14-22-36(30-38)37-23-15-25-39(31-37)48-51-47(35-20-8-3-9-21-35)52-49-42-28-11-10-27-41(42)46(53(48)49)34-18-6-2-7-19-34/h1-32,45,50H
InChIKeyVGSYEHITXPMMEK-UHFFFAOYSA-N
XLogP12.15
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-diphenyl-4-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole
CID 169053647
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-[3-[3-(1,4-diphenyl-1H-inden-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053710
10-[3-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 169053721
2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053567
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
2-[3-[3-(2,4-diphenyl-[1,3,5]triazino[2,1-a]isoindol-6-yl)phenyl]phenyl]-1-phenylphenanthro[9,10-b]pyrrole
CID 169053646
2-[4-[4-(2,6-diphenyl-[1,3,5]triazino[2,1-a]isoindol-4-yl)phenyl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
CID 169053732
6-[3-[3,5-bis[3-(benzimidazolo[1,2-c]quinazolin-6-yl)phenyl]phenyl]phenyl]benzimidazolo[1,2-c]quinazoline
CID 58894944
1-[3-[4-[4-(3-methylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-8-(4-phenylphenyl)-9H-carbazole
CID 126496171
2-[2-(9H-fluoren-1-yl)carbazol-9-yl]-4,6-diphenyl-[1,3,5]triazino[2,1-a]isoindole
CID 169053649
2,4-diphenyl-6-[2-phenyl-4-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]-1,3,5-triazine
CID 163727041

Frequently Asked Questions

What is the IUPAC name of 2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole?
The IUPAC name of 2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole (CID 169053546) is 2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole.
What is the SMILES notation for 2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole?
The canonical SMILES for 2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole is C1=C(c2ccccc2)c2ccccc2NC1c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc4c5ccccc5c(-c5ccccc5)n34)c2)c1.
What is the InChIKey of 2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole?
The InChIKey is VGSYEHITXPMMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4/c1-4-16-33(17-5-1)43-32-45(50-44-29-13-12-26-40(43)44)38-24-14-22-36(30-38)37-23-15-25-39(31-37)48-51-47(35-20-8-3-9-21-35)52-49-42-28-11-10-27-41(42)46(53(48)49)34-18-6-2-7-19-34/h1-32,45,50H.
What are the key properties of 2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole?
2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole has a molecular weight of 678.84 g/mol, XLogP of 12.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenyl-4-[3-[3-(4-phenyl-1,2-dihydroquinolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole is sourced from PubChem (CID 169053546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).