3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole

C56H39N3 — CID 122647995

IUPAC3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-n5c(-c6ccccc6)nnc5-c5ccccc5)c4)c3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C56H39N3/c1-7-21-40(22-8-1)50-39-51(53(42-25-11-3-12-26-42)54(43-27-13-4-14-28-43)52(50)41-23-9-2-10-24-41)48-35-19-33-46(37-48)47-34-20-36-49(38-47)59-55(44-29-15-5-16-30-44)57-58-56(59)45-31-17-6-18-32-45/h1-39H
InChIKeyKLJONFWAOWDPMA-UHFFFAOYSA-N
MW753.95 g/mol
LogP14.60
Rot. Bonds9

About 3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole

3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole (PubChem CID 122647995) has the molecular formula C56H39N3 and a molecular weight of 753.95 g/mol. Its IUPAC name is 3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole
PubChem CID122647995
Molecular FormulaC56H39N3
Molecular Weight753.95 g/mol
Exact Mass753.31
IUPAC Name3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole
SMILESc1ccc(-c2cc(-c3cccc(-c4cccc(-n5c(-c6ccccc6)nnc5-c5ccccc5)c4)c3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C56H39N3/c1-7-21-40(22-8-1)50-39-51(53(42-25-11-3-12-26-42)54(43-27-13-4-14-28-43)52(50)41-23-9-2-10-24-41)48-35-19-33-46(37-48)47-34-20-36-49(38-47)59-55(44-29-15-5-16-30-44)57-58-56(59)45-31-17-6-18-32-45/h1-39H
InChIKeyKLJONFWAOWDPMA-UHFFFAOYSA-N
XLogP14.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.95
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
1-phenyl-2-[10-[3-(2,3,4,5-tetraphenylphenyl)phenyl]anthracen-9-yl]benzimidazole;1-phenyl-2-[10-[4-(2,3,4,5-tetraphenylphenyl)phenyl]anthracen-9-yl]benzimidazole;1-phenyl-2-[4-[10-[3-(2,3,4,5-tetraphenylphenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole;1-phenyl-2-[10-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]anthracen-9-yl]benzimidazole
CID 158895987
methane;1-(3-methylphenyl)-2,3,4,5-tetraphenylbenzene
CID 142335654
3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339
methane;1,2,3,4,5-pentakis-phenylbenzene;1,2,4,5-tetraphenylbenzene
CID 161142859
4-naphthalen-2-yl-3,5-diphenyl-1,2,4-triazole
CID 12778947
3-[4-[2,8-bis(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 58518659
3,5-bis(3-iodophenyl)-4-phenyl-1,2,4-triazole
CID 153407189
2-[3-[2,5-diphenyl-3,4-bis[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]phenyl]pyridine
CID 139253750
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
5-[3-[3-[1-(4,5-diphenyl-1,2,4-triazol-3-yl)carbazol-9-yl]phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 146226899
3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole
CID 58489447

Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole?
The IUPAC name of 3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole (CID 122647995) is 3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole?
The canonical SMILES for 3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole is c1ccc(-c2cc(-c3cccc(-c4cccc(-n5c(-c6ccccc6)nnc5-c5ccccc5)c4)c3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole?
The InChIKey is KLJONFWAOWDPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3/c1-7-21-40(22-8-1)50-39-51(53(42-25-11-3-12-26-42)54(43-27-13-4-14-28-43)52(50)41-23-9-2-10-24-41)48-35-19-33-46(37-48)47-34-20-36-49(38-47)59-55(44-29-15-5-16-30-44)57-58-56(59)45-31-17-6-18-32-45/h1-39H.
What are the key properties of 3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole?
3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole has a molecular weight of 753.95 g/mol, XLogP of 14.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-4-[3-[3-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 122647995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).