4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline

C52H52N8O — CID 163415718

About 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline

4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline (PubChem CID 163415718) has the molecular formula C52H52N8O and a molecular weight of 805.04 g/mol. Its IUPAC name is 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline
• PubChem CID: 163415718
• Molecular Formula: C52H52N8O
• Molecular Weight: 805.04 g/mol
• Exact Mass: 804.43
• IUPAC Name: 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline
• SMILES: CCCCOCC[NH+]1[N-]c2c(c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nn(CC(C)C)nc3c2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)N1
• InChI: InChI=1S/C52H52N8O/c1-4-5-35-61-36-34-57-53-49-47(39-26-30-45(31-27-39)59(41-18-10-6-11-19-41)42-20-12-7-13-21-42)51-52(56-58(55-51)37-38(2)3)48(50(49)54-57)40-28-32-46(33-29-40)60(43-22-14-8-15-23-43)44-24-16-9-17-25-44/h6-33,38,53,57H,4-5,34-37H2,1-3H3
• InChIKey: AEFIMLKIJDWNLP-UHFFFAOYSA-N
• XLogP: 12.32
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.04
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline (CID 163415718) is 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline is CCCCOCC[NH+]1[N-]c2c(c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nn(CC(C)C)nc3c2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)N1.

What is the InChIKey of 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline?

The InChIKey is AEFIMLKIJDWNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N8O/c1-4-5-35-61-36-34-57-53-49-47(39-26-30-45(31-27-39)59(41-18-10-6-11-19-41)42-20-12-7-13-21-42)51-52(56-58(55-51)37-38(2)3)48(50(49)54-57)40-28-32-46(33-29-40)60(43-22-14-8-15-23-43)44-24-16-9-17-25-44/h6-33,38,53,57H,4-5,34-37H2,1-3H3.

What are the key properties of 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline?

4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline has a molecular weight of 805.04 g/mol, XLogP of 12.32, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 163415718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).