1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole

C39H26N6 — CID 134534591

IUPAC1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-n6nnc7ccccc76)c5)c4)c3)n2)cc1
InChIInChI=1S/C39H26N6/c1-3-12-27(13-4-1)37-40-38(28-14-5-2-6-15-28)42-39(41-37)33-20-10-18-31(25-33)29-16-9-17-30(24-29)32-19-11-21-34(26-32)45-36-23-8-7-22-35(36)43-44-45/h1-26H
InChIKeyPOSFATCKIOIFFV-UHFFFAOYSA-N
MW578.68 g/mol
LogP8.94
Rot. Bonds6

About 1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole

1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole (PubChem CID 134534591) has the molecular formula C39H26N6 and a molecular weight of 578.68 g/mol. Its IUPAC name is 1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole.

Molecular Properties

Compound Name1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole
PubChem CID134534591
Molecular FormulaC39H26N6
Molecular Weight578.68 g/mol
Exact Mass578.22
IUPAC Name1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-n6nnc7ccccc76)c5)c4)c3)n2)cc1
InChIInChI=1S/C39H26N6/c1-3-12-27(13-4-1)37-40-38(28-14-5-2-6-15-28)42-39(41-37)33-20-10-18-31(25-33)29-16-9-17-30(24-29)32-19-11-21-34(26-32)45-36-23-8-7-22-35(36)43-44-45/h1-26H
InChIKeyPOSFATCKIOIFFV-UHFFFAOYSA-N
XLogP8.94
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole
CID 121258116
4-(benzotriazol-1-yl)-2-phenylquinazoline
CID 2455828
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-phenylphenyl)benzimidazole
CID 155173937
1,6-diphenylbenzotriazole
CID 162716973
1-[4-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole;1-[4-[5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole
CID 159508999
1-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzotriazole
CID 66634967
9-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 153208818
9-[3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901387
2-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[3-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157455231
2-phenyl-4-(3-phenylphenyl)-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 122606669
2,4-diphenyl-6-[3-[3-[3-[3-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 157466607
2,4-diphenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 121311668

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole?
The IUPAC name of 1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole (CID 134534591) is 1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole.
What is the SMILES notation for 1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole?
The canonical SMILES for 1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc(-n6nnc7ccccc76)c5)c4)c3)n2)cc1.
What is the InChIKey of 1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole?
The InChIKey is POSFATCKIOIFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N6/c1-3-12-27(13-4-1)37-40-38(28-14-5-2-6-15-28)42-39(41-37)33-20-10-18-31(25-33)29-16-9-17-30(24-29)32-19-11-21-34(26-32)45-36-23-8-7-22-35(36)43-44-45/h1-26H.
What are the key properties of 1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole?
1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole has a molecular weight of 578.68 g/mol, XLogP of 8.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzotriazole is sourced from PubChem (CID 134534591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).