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

C54H38N4 — CID 58489447

IUPAC3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)n(-c3ccc(-c4ccc(-n5c(-c6ccccc6)nnc5-c5ccccc5)cc4)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C54H38N4/c1-7-19-41(20-8-1)49-50(42-21-9-2-10-22-42)52(44-25-13-4-14-26-44)57(51(49)43-23-11-3-12-24-43)47-35-31-39(32-36-47)40-33-37-48(38-34-40)58-53(45-27-15-5-16-28-45)55-56-54(58)46-29-17-6-18-30-46/h1-38H
InChIKeyGGFXQSKJNSWLCK-UHFFFAOYSA-N
MW742.93 g/mol
LogP13.73
Rot. Bonds9

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

3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole (PubChem CID 58489447) has the molecular formula C54H38N4 and a molecular weight of 742.93 g/mol. Its IUPAC name is 3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole
PubChem CID58489447
Molecular FormulaC54H38N4
Molecular Weight742.93 g/mol
Exact Mass742.31
IUPAC Name3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole
SMILESc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)n(-c3ccc(-c4ccc(-n5c(-c6ccccc6)nnc5-c5ccccc5)cc4)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C54H38N4/c1-7-19-41(20-8-1)49-50(42-21-9-2-10-22-42)52(44-25-13-4-14-26-44)57(51(49)43-23-11-3-12-24-43)47-35-31-39(32-36-47)40-33-37-48(38-34-40)58-53(45-27-15-5-16-28-45)55-56-54(58)46-29-17-6-18-30-46/h1-38H
InChIKeyGGFXQSKJNSWLCK-UHFFFAOYSA-N
XLogP13.73
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole?
The IUPAC name of 3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole (CID 58489447) is 3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole?
The canonical SMILES for 3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole is c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)n(-c3ccc(-c4ccc(-n5c(-c6ccccc6)nnc5-c5ccccc5)cc4)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole?
The InChIKey is GGFXQSKJNSWLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4/c1-7-19-41(20-8-1)49-50(42-21-9-2-10-22-42)52(44-25-13-4-14-26-44)57(51(49)43-23-11-3-12-24-43)47-35-31-39(32-36-47)40-33-37-48(38-34-40)58-53(45-27-15-5-16-28-45)55-56-54(58)46-29-17-6-18-30-46/h1-38H.
What are the key properties of 3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole?
3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole has a molecular weight of 742.93 g/mol, XLogP of 13.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-4-[4-[4-(2,3,4,5-tetraphenylpyrrol-1-yl)phenyl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 58489447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).