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

C53H38N6 — CID 59096363

IUPAC3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C53H38N6/c1-7-19-39(20-8-1)49-54-56-51(58(49)47-27-15-5-16-28-47)41-31-35-45(36-32-41)53(43-23-11-3-12-24-43,44-25-13-4-14-26-44)46-37-33-42(34-38-46)52-57-55-50(40-21-9-2-10-22-40)59(52)48-29-17-6-18-30-48/h1-38H
InChIKeyIQGBWOCWJXMSQV-UHFFFAOYSA-N
MW758.93 g/mol
LogP11.90
Rot. Bonds10

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

3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 59096363) has the molecular formula C53H38N6 and a molecular weight of 758.93 g/mol. Its IUPAC name is 3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
PubChem CID59096363
Molecular FormulaC53H38N6
Molecular Weight758.93 g/mol
Exact Mass758.32
IUPAC Name3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
SMILESc1ccc(-c2nnc(-c3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C53H38N6/c1-7-19-39(20-8-1)49-54-56-51(58(49)47-27-15-5-16-28-47)41-31-35-45(36-32-41)53(43-23-11-3-12-24-43,44-25-13-4-14-26-44)46-37-33-42(34-38-46)52-57-55-50(40-21-9-2-10-22-40)59(52)48-29-17-6-18-30-48/h1-38H
InChIKeyIQGBWOCWJXMSQV-UHFFFAOYSA-N
XLogP11.90
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole (CID 59096363) is 3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole is c1ccc(-c2nnc(-c3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(-c5nnc(-c6ccccc6)n5-c5ccccc5)cc4)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole?
The InChIKey is IQGBWOCWJXMSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N6/c1-7-19-39(20-8-1)49-54-56-51(58(49)47-27-15-5-16-28-47)41-31-35-45(36-32-41)53(43-23-11-3-12-24-43,44-25-13-4-14-26-44)46-37-33-42(34-38-46)52-57-55-50(40-21-9-2-10-22-40)59(52)48-29-17-6-18-30-48/h1-38H.
What are the key properties of 3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole?
3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 758.93 g/mol, XLogP of 11.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 59096363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).