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

C34H32N6 — CID 71740713

IUPAC1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole
SMILESc1ccc(-c2ccc(Cn3cc(CCCCc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)nn3)cc2)cc1
InChIInChI=1S/C34H32N6/c1-3-9-29(10-4-1)31-19-15-27(16-20-31)23-39-25-33(35-37-39)13-7-8-14-34-26-40(38-36-34)24-28-17-21-32(22-18-28)30-11-5-2-6-12-30/h1-6,9-12,15-22,25-26H,7-8,13-14,23-24H2
InChIKeyJODFBIPLIKIXBL-UHFFFAOYSA-N
MW524.67 g/mol
LogP6.87
Rot. Bonds11

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

1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole (PubChem CID 71740713) has the molecular formula C34H32N6 and a molecular weight of 524.67 g/mol. Its IUPAC name is 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole.

Molecular Properties

Compound Name1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole
PubChem CID71740713
Molecular FormulaC34H32N6
Molecular Weight524.67 g/mol
Exact Mass524.27
IUPAC Name1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole
SMILESc1ccc(-c2ccc(Cn3cc(CCCCc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)nn3)cc2)cc1
InChIInChI=1S/C34H32N6/c1-3-9-29(10-4-1)31-19-15-27(16-20-31)23-39-25-33(35-37-39)13-7-8-14-34-26-40(38-36-34)24-28-17-21-32(22-18-28)30-11-5-2-6-12-30/h1-6,9-12,15-22,25-26H,7-8,13-14,23-24H2
InChIKeyJODFBIPLIKIXBL-UHFFFAOYSA-N
XLogP6.87
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 152221091
CID 152221091
CID 152346369
CID 152346369
CID 14612069
CID 14612069
CID 155542000
CID 155542000
CID 155564309
CID 155564309
CID 86306022
CID 86306022
CID 86306023
CID 86306023
CID 86306024
CID 86306024
CID 150336955
CID 150336955
CID 151105657
CID 151105657
CID 151428103
CID 151428103
CID 152015157
CID 152015157

Frequently Asked Questions

What is the IUPAC name of 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole?
The IUPAC name of 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole (CID 71740713) is 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole.
What is the SMILES notation for 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole?
The canonical SMILES for 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole is c1ccc(-c2ccc(Cn3cc(CCCCc4cn(Cc5ccc(-c6ccccc6)cc5)nn4)nn3)cc2)cc1.
What is the InChIKey of 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole?
The InChIKey is JODFBIPLIKIXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6/c1-3-9-29(10-4-1)31-19-15-27(16-20-31)23-39-25-33(35-37-39)13-7-8-14-34-26-40(38-36-34)24-28-17-21-32(22-18-28)30-11-5-2-6-12-30/h1-6,9-12,15-22,25-26H,7-8,13-14,23-24H2.
What are the key properties of 1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole?
1-[(4-phenylphenyl)methyl]-4-[4-[1-[(4-phenylphenyl)methyl]triazol-4-yl]butyl]triazole has a molecular weight of 524.67 g/mol, XLogP of 6.87, 11 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]butyl]triazole is sourced from PubChem (CID 71740713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).