2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole

C34H37N3 — CID 155385159

IUPAC2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole
SMILESCCCCCc1cc(CC(CCC)c2ccc(-c3ccccc3)cc2)cc(-n2nc3ccccc3n2)c1
InChIInChI=1S/C34H37N3/c1-3-5-7-13-26-22-27(25-32(24-26)37-35-33-16-10-11-17-34(33)36-37)23-31(12-4-2)30-20-18-29(19-21-30)28-14-8-6-9-15-28/h6,8-11,14-22,24-25,31H,3-5,7,12-13,23H2,1-2H3
InChIKeyRRRXSORSNHNITK-UHFFFAOYSA-N
MW487.69 g/mol
LogP8.95
Rot. Bonds11

About 2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole

2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole (PubChem CID 155385159) has the molecular formula C34H37N3 and a molecular weight of 487.69 g/mol. Its IUPAC name is 2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole.

Molecular Properties

Compound Name2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole
PubChem CID155385159
Molecular FormulaC34H37N3
Molecular Weight487.69 g/mol
Exact Mass487.30
IUPAC Name2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole
SMILESCCCCCc1cc(CC(CCC)c2ccc(-c3ccccc3)cc2)cc(-n2nc3ccccc3n2)c1
InChIInChI=1S/C34H37N3/c1-3-5-7-13-26-22-27(25-32(24-26)37-35-33-16-10-11-17-34(33)36-37)23-31(12-4-2)30-20-18-29(19-21-30)28-14-8-6-9-15-28/h6,8-11,14-22,24-25,31H,3-5,7,12-13,23H2,1-2H3
InChIKeyRRRXSORSNHNITK-UHFFFAOYSA-N
XLogP8.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzotriazol-2-yl)-5-pentylphenyl]pentan-2-ol
CID 73011049
5-octyl-2-phenylbenzotriazole
CID 174311499
2-octylazulene
CID 101406191
1-pentadecyl-4-phenylbenzene
CID 57166115
2-[3-[3-(benzotriazol-2-yl)-5-(2-methylheptan-2-yl)phenyl]-5-(2-methylheptan-2-yl)phenyl]benzotriazole
CID 70134658
8-octyl-3-phenylbenzo[c]cinnoline
CID 132938337
2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
1-phenyltridecan-2-ylbenzene
CID 22919631
1-phenylundecan-2-ylbenzene
CID 22919994
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
2-(4-phenylphenyl)hexan-1-amine
CID 121467477
2-[2-[4-(4-chlorophenyl)phenyl]heptyl]naphthalene
CID 174443793

Frequently Asked Questions

What is the IUPAC name of 2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole?
The IUPAC name of 2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole (CID 155385159) is 2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole.
What is the SMILES notation for 2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole?
The canonical SMILES for 2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole is CCCCCc1cc(CC(CCC)c2ccc(-c3ccccc3)cc2)cc(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole?
The InChIKey is RRRXSORSNHNITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3/c1-3-5-7-13-26-22-27(25-32(24-26)37-35-33-16-10-11-17-34(33)36-37)23-31(12-4-2)30-20-18-29(19-21-30)28-14-8-6-9-15-28/h6,8-11,14-22,24-25,31H,3-5,7,12-13,23H2,1-2H3.
What are the key properties of 2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole?
2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole has a molecular weight of 487.69 g/mol, XLogP of 8.95, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-pentyl-5-[2-(4-phenylphenyl)pentyl]phenyl]benzotriazole is sourced from PubChem (CID 155385159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).