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

C43H28N6 — CID 121258116

IUPAC1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5cc(-c6ccc(-n7nnc8ccccc87)cc6)ccc45)cc3)n2)cc1
InChIInChI=1S/C43H28N6/c1-3-10-31(11-4-1)41-44-42(32-12-5-2-6-13-32)46-43(45-41)33-20-18-30(19-21-33)37-15-9-14-35-28-34(24-27-38(35)37)29-22-25-36(26-23-29)49-40-17-8-7-16-39(40)47-48-49/h1-28H
InChIKeyOXRWFEIAYBCKJR-UHFFFAOYSA-N
MW628.74 g/mol
LogP10.09
Rot. Bonds6

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

1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole (PubChem CID 121258116) has the molecular formula C43H28N6 and a molecular weight of 628.74 g/mol. Its IUPAC name is 1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole.

Molecular Properties

Compound Name1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole
PubChem CID121258116
Molecular FormulaC43H28N6
Molecular Weight628.74 g/mol
Exact Mass628.24
IUPAC Name1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5cc(-c6ccc(-n7nnc8ccccc87)cc6)ccc45)cc3)n2)cc1
InChIInChI=1S/C43H28N6/c1-3-10-31(11-4-1)41-44-42(32-12-5-2-6-13-32)46-43(45-41)33-20-18-30(19-21-33)37-15-9-14-35-28-34(24-27-38(35)37)29-22-25-36(26-23-29)49-40-17-8-7-16-39(40)47-48-49/h1-28H
InChIKeyOXRWFEIAYBCKJR-UHFFFAOYSA-N
XLogP10.09
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole?
The IUPAC name of 1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole (CID 121258116) is 1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole.
What is the SMILES notation for 1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole?
The canonical SMILES for 1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5cc(-c6ccc(-n7nnc8ccccc87)cc6)ccc45)cc3)n2)cc1.
What is the InChIKey of 1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole?
The InChIKey is OXRWFEIAYBCKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N6/c1-3-10-31(11-4-1)41-44-42(32-12-5-2-6-13-32)46-43(45-41)33-20-18-30(19-21-33)37-15-9-14-35-28-34(24-27-38(35)37)29-22-25-36(26-23-29)49-40-17-8-7-16-39(40)47-48-49/h1-28H.
What are the key properties of 1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole?
1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole has a molecular weight of 628.74 g/mol, XLogP of 10.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzotriazole is sourced from PubChem (CID 121258116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).