1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole

C36H28N6 — CID 71740957

IUPAC1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole
SMILESc1ccc(-c2ccc(Cn3cc(-c4ccc(-c5cn(Cc6ccc(-c7ccccc7)cc6)nn5)cc4)nn3)cc2)cc1
InChIInChI=1S/C36H28N6/c1-3-7-29(8-4-1)31-15-11-27(12-16-31)23-41-25-35(37-39-41)33-19-21-34(22-20-33)36-26-42(40-38-36)24-28-13-17-32(18-14-28)30-9-5-2-6-10-30/h1-22,25-26H,23-24H2
InChIKeyOHMHTHRCBFDXDY-UHFFFAOYSA-N
MW544.66 g/mol
LogP7.63
Rot. Bonds8

About 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole

1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole (PubChem CID 71740957) has the molecular formula C36H28N6 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole.

Molecular Properties

Compound Name1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole
PubChem CID71740957
Molecular FormulaC36H28N6
Molecular Weight544.66 g/mol
Exact Mass544.24
IUPAC Name1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole
SMILESc1ccc(-c2ccc(Cn3cc(-c4ccc(-c5cn(Cc6ccc(-c7ccccc7)cc6)nn5)cc4)nn3)cc2)cc1
InChIInChI=1S/C36H28N6/c1-3-7-29(8-4-1)31-15-11-27(12-16-31)23-41-25-35(37-39-41)33-19-21-34(22-20-33)36-26-42(40-38-36)24-28-13-17-32(18-14-28)30-9-5-2-6-10-30/h1-22,25-26H,23-24H2
InChIKeyOHMHTHRCBFDXDY-UHFFFAOYSA-N
XLogP7.63
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole?
The IUPAC name of 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole (CID 71740957) is 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole.
What is the SMILES notation for 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole?
The canonical SMILES for 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole is c1ccc(-c2ccc(Cn3cc(-c4ccc(-c5cn(Cc6ccc(-c7ccccc7)cc6)nn5)cc4)nn3)cc2)cc1.
What is the InChIKey of 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole?
The InChIKey is OHMHTHRCBFDXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N6/c1-3-7-29(8-4-1)31-15-11-27(12-16-31)23-41-25-35(37-39-41)33-19-21-34(22-20-33)36-26-42(40-38-36)24-28-13-17-32(18-14-28)30-9-5-2-6-10-30/h1-22,25-26H,23-24H2.
What are the key properties of 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole?
1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole has a molecular weight of 544.66 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]phenyl]triazole is sourced from PubChem (CID 71740957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).