3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole

C52H33N3O — CID 58518677

IUPAC3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccc(-c4cc(-c5cccc6ccccc56)cc5c4oc4ccc(-c6cccc7ccccc67)cc45)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C52H33N3O/c1-3-15-37(16-4-1)51-53-54-52(55(51)41-19-5-2-6-20-41)38-27-25-36(26-28-38)46-32-40(45-24-12-18-35-14-8-10-22-43(35)45)33-48-47-31-39(29-30-49(47)56-50(46)48)44-23-11-17-34-13-7-9-21-42(34)44/h1-33H
InChIKeyKHODKMVZIUYRCU-UHFFFAOYSA-N
MW715.86 g/mol
LogP13.81
Rot. Bonds6

About 3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole

3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 58518677) has the molecular formula C52H33N3O and a molecular weight of 715.86 g/mol. Its IUPAC name is 3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole
PubChem CID58518677
Molecular FormulaC52H33N3O
Molecular Weight715.86 g/mol
Exact Mass715.26
IUPAC Name3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccc(-c4cc(-c5cccc6ccccc56)cc5c4oc4ccc(-c6cccc7ccccc67)cc45)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C52H33N3O/c1-3-15-37(16-4-1)51-53-54-52(55(51)41-19-5-2-6-20-41)38-27-25-36(26-28-38)46-32-40(45-24-12-18-35-14-8-10-22-43(35)45)33-48-47-31-39(29-30-49(47)56-50(46)48)44-23-11-17-34-13-7-9-21-42(34)44/h1-33H
InChIKeyKHODKMVZIUYRCU-UHFFFAOYSA-N
XLogP13.81
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.86
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole (CID 58518677) is 3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole is c1ccc(-c2nnc(-c3ccc(-c4cc(-c5cccc6ccccc56)cc5c4oc4ccc(-c6cccc7ccccc67)cc45)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole?
The InChIKey is KHODKMVZIUYRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3O/c1-3-15-37(16-4-1)51-53-54-52(55(51)41-19-5-2-6-20-41)38-27-25-36(26-28-38)46-32-40(45-24-12-18-35-14-8-10-22-43(35)45)33-48-47-31-39(29-30-49(47)56-50(46)48)44-23-11-17-34-13-7-9-21-42(34)44/h1-33H.
What are the key properties of 3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole?
3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 715.86 g/mol, XLogP of 13.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,8-dinaphthalen-1-yldibenzofuran-4-yl)phenyl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 58518677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).