3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine

C53H36N6 — CID 118483563

IUPAC3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine
SMILESc1ccc(-c2cc(-c3nnc(-c4ccc(-c5cccnc5)c(-c5ccccc5)c4)n3-c3ccc(-c4cccnc4)c(-c4ccccc4)c3)ccc2-c2cccnc2)cc1
InChIInChI=1S/C53H36N6/c1-4-13-37(14-5-1)49-31-40(22-25-46(49)42-19-10-28-54-34-42)52-57-58-53(41-23-26-47(43-20-11-29-55-35-43)50(32-41)38-15-6-2-7-16-38)59(52)45-24-27-48(44-21-12-30-56-36-44)51(33-45)39-17-8-3-9-18-39/h1-36H
InChIKeyVHWSMHXPMFZDME-UHFFFAOYSA-N
MW756.91 g/mol
LogP12.79
Rot. Bonds9

About 3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine

3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine (PubChem CID 118483563) has the molecular formula C53H36N6 and a molecular weight of 756.91 g/mol. Its IUPAC name is 3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine.

Molecular Properties

Compound Name3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine
PubChem CID118483563
Molecular FormulaC53H36N6
Molecular Weight756.91 g/mol
Exact Mass756.30
IUPAC Name3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine
SMILESc1ccc(-c2cc(-c3nnc(-c4ccc(-c5cccnc5)c(-c5ccccc5)c4)n3-c3ccc(-c4cccnc4)c(-c4ccccc4)c3)ccc2-c2cccnc2)cc1
InChIInChI=1S/C53H36N6/c1-4-13-37(14-5-1)49-31-40(22-25-46(49)42-19-10-28-54-34-42)52-57-58-53(41-23-26-47(43-20-11-29-55-35-43)50(32-41)38-15-6-2-7-16-38)59(52)45-24-27-48(44-21-12-30-56-36-44)51(33-45)39-17-8-3-9-18-39/h1-36H
InChIKeyVHWSMHXPMFZDME-UHFFFAOYSA-N
XLogP12.79
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine with MolForge

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Related Compounds

3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
CID 59266205
3-[4-[2,4-bis(4-phenylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 67990643
3-[4-[3-(4-ethylphenyl)-5-phenyl-1,2,4-triazol-4-yl]phenyl]pyridine
CID 59266244
3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
CID 2768013
3-(2-methyl-3-phenylphenyl)pyridine
CID 91046767
1-[4-[10-(2,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole;1-[4-[10-(3,4-diphenylphenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole;2-phenyl-1-[4-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole;2-phenyl-1-[4-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 158150561
3,4-dipyridin-3-ylbenzoic acid
CID 46316417
2-[[4-(4-chloro-3-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1241643
4-naphthalen-2-yl-3,5-diphenyl-1,2,4-triazole
CID 12778947
2-[[4-(3-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3168089
3-carbazol-9-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridin-3-ylphenyl]carbazole;ethane
CID 142560210
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865031

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine?
The IUPAC name of 3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine (CID 118483563) is 3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine.
What is the SMILES notation for 3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine?
The canonical SMILES for 3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine is c1ccc(-c2cc(-c3nnc(-c4ccc(-c5cccnc5)c(-c5ccccc5)c4)n3-c3ccc(-c4cccnc4)c(-c4ccccc4)c3)ccc2-c2cccnc2)cc1.
What is the InChIKey of 3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine?
The InChIKey is VHWSMHXPMFZDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N6/c1-4-13-37(14-5-1)49-31-40(22-25-46(49)42-19-10-28-54-34-42)52-57-58-53(41-23-26-47(43-20-11-29-55-35-43)50(32-41)38-15-6-2-7-16-38)59(52)45-24-27-48(44-21-12-30-56-36-44)51(33-45)39-17-8-3-9-18-39/h1-36H.
What are the key properties of 3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine?
3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine has a molecular weight of 756.91 g/mol, XLogP of 12.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(3-phenyl-4-pyridin-3-ylphenyl)-1,2,4-triazol-4-yl]-2-phenylphenyl]pyridine is sourced from PubChem (CID 118483563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).