1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine

C48H42N10 — CID 71741203

IUPAC1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine
SMILESc1ccc(-c2ccc(Cn3cc(CN(Cc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)Cc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)nn3)cc2)cc1
InChIInChI=1S/C48H42N10/c1-4-10-40(11-5-1)43-22-16-37(17-23-43)28-56-34-46(49-52-56)31-55(32-47-35-57(53-50-47)29-38-18-24-44(25-19-38)41-12-6-2-7-13-41)33-48-36-58(54-51-48)30-39-20-26-45(27-21-39)42-14-8-3-9-15-42/h1-27,34-36H,28-33H2
InChIKeyJSDXGKQQUKXTJO-UHFFFAOYSA-N
MW758.93 g/mol
LogP8.81
Rot. Bonds15

About 1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine

1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine (PubChem CID 71741203) has the molecular formula C48H42N10 and a molecular weight of 758.93 g/mol. Its IUPAC name is 1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine
PubChem CID71741203
Molecular FormulaC48H42N10
Molecular Weight758.93 g/mol
Exact Mass758.36
IUPAC Name1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine
SMILESc1ccc(-c2ccc(Cn3cc(CN(Cc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)Cc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)nn3)cc2)cc1
InChIInChI=1S/C48H42N10/c1-4-10-40(11-5-1)43-22-16-37(17-23-43)28-56-34-46(49-52-56)31-55(32-47-35-57(53-50-47)29-38-18-24-44(25-19-38)41-12-6-2-7-13-41)33-48-36-58(54-51-48)30-39-20-26-45(27-21-39)42-14-8-3-9-15-42/h1-27,34-36H,28-33H2
InChIKeyJSDXGKQQUKXTJO-UHFFFAOYSA-N
XLogP8.81
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine (CID 71741203) is 1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine is c1ccc(-c2ccc(Cn3cc(CN(Cc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)Cc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)nn3)cc2)cc1.
What is the InChIKey of 1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine?
The InChIKey is JSDXGKQQUKXTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N10/c1-4-10-40(11-5-1)43-22-16-37(17-23-43)28-56-34-46(49-52-56)31-55(32-47-35-57(53-50-47)29-38-18-24-44(25-19-38)41-12-6-2-7-13-41)33-48-36-58(54-51-48)30-39-20-26-45(27-21-39)42-14-8-3-9-15-42/h1-27,34-36H,28-33H2.
What are the key properties of 1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine?
1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine has a molecular weight of 758.93 g/mol, XLogP of 8.81, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-phenylphenyl)methyl]triazol-4-yl]-N,N-bis[[1-[(4-phenylphenyl)methyl]triazol-4-yl]methyl]methanamine is sourced from PubChem (CID 71741203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).