4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole

C52H33N3S — CID 142701531

IUPAC4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)s2)cc1
InChIInChI=1S/C52H33N3S/c1-3-15-36(16-4-1)51-53-54-52(37-17-5-2-6-18-37)55(51)48-30-29-47(56-48)40-27-28-45-46(33-40)50(42-26-24-35-14-8-10-20-39(35)32-42)44-22-12-11-21-43(44)49(45)41-25-23-34-13-7-9-19-38(34)31-41/h1-33H
InChIKeyWHRIFKUJFPIPKZ-UHFFFAOYSA-N
MW731.92 g/mol
LogP14.28
Rot. Bonds6

About 4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole

4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole (PubChem CID 142701531) has the molecular formula C52H33N3S and a molecular weight of 731.92 g/mol. Its IUPAC name is 4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole
PubChem CID142701531
Molecular FormulaC52H33N3S
Molecular Weight731.92 g/mol
Exact Mass731.24
IUPAC Name4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)s2)cc1
InChIInChI=1S/C52H33N3S/c1-3-15-36(16-4-1)51-53-54-52(37-17-5-2-6-18-37)55(51)48-30-29-47(56-48)40-27-28-45-46(33-40)50(42-26-24-35-14-8-10-20-39(35)32-42)44-22-12-11-21-43(44)49(45)41-25-23-34-13-7-9-19-38(34)31-41/h1-33H
InChIKeyWHRIFKUJFPIPKZ-UHFFFAOYSA-N
XLogP14.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.92
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-5-(10-phenylanthracen-9-yl)thiophene
CID 58963478
2-[4-[2-(10-naphthalen-2-ylanthracen-9-yl)-10-[4-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene
CID 58963498
5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-2-(3,5-diphenyl-1,2,4-triazol-4-yl)pyridine
CID 142701544
3-[4-[10-[3-(10-methyl-9-naphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 143535694
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
3-[6-[10-[9,10-bis(2-phenylphenyl)anthracen-2-yl]anthracen-9-yl]naphthalen-2-yl]-4,5-diphenyl-1,2,4-triazole
CID 58963321
2-phenyl-5-[3-[10-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]anthracen-9-yl]phenyl]thiophene
CID 58876046
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene
CID 58876218
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606

Frequently Asked Questions

What is the IUPAC name of 4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole?
The IUPAC name of 4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole (CID 142701531) is 4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole is c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)s2)cc1.
What is the InChIKey of 4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole?
The InChIKey is WHRIFKUJFPIPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3S/c1-3-15-36(16-4-1)51-53-54-52(37-17-5-2-6-18-37)55(51)48-30-29-47(56-48)40-27-28-45-46(33-40)50(42-26-24-35-14-8-10-20-39(35)32-42)44-22-12-11-21-43(44)49(45)41-25-23-34-13-7-9-19-38(34)31-41/h1-33H.
What are the key properties of 4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole?
4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole has a molecular weight of 731.92 g/mol, XLogP of 14.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)thiophen-2-yl]-3,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 142701531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).