2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate

C108H104F2N8O14 — CID 121472685

About 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate

2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate (PubChem CID 121472685) has the molecular formula C108H104F2N8O14 and a molecular weight of 1776.06 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate
• PubChem CID: 121472685
• Molecular Formula: C108H104F2N8O14
• Molecular Weight: 1776.06 g/mol
• Exact Mass: 1774.76
• IUPAC Name: 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate
• SMILES: CC(C)COC(=O)c1ccc(OCC(COc2ccc(F)cc2)(COc2ccc(C(=O)OCC(C)C)cc2)Cn2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[n+](CC(COc5ccc(F)cc5)(COc5ccc(C(=O)OCC(C)C)cc5)COc5ccc(C(=O)OCC(C)C)cc5)[n-]c4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)cc1
• InChI: InChI=1S/C108H104F2N8O14/c1-73(2)61-123-103(119)79-33-49-91(50-34-79)127-67-107(71-131-95-57-41-83(109)42-58-95,68-128-92-51-35-80(36-52-92)104(120)124-62-74(3)4)65-115-111-99-97(77-29-45-89(46-30-77)117(85-21-13-9-14-22-85)86-23-15-10-16-24-86)101-102(98(100(99)112-115)78-31-47-90(48-32-78)118(87-25-17-11-18-26-87)88-27-19-12-20-28-88)114-116(113-101)66-108(72-132-96-59-43-84(110)44-60-96,69-129-93-53-37-81(38-54-93)105(121)125-63-75(5)6)70-130-94-55-39-82(40-56-94)106(122)126-64-76(7)8/h9-60,73-76H,61-72H2,1-8H3
• InChIKey: UXAZMDWRGMBVOB-UHFFFAOYSA-N
• XLogP: 22.47
• TPSA: 228.64 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.06
LogP ≤ 5	22.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate?

The IUPAC name of 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate (CID 121472685) is 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate.

What is the SMILES notation for 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate?

The canonical SMILES for 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate is CC(C)COC(=O)c1ccc(OCC(COc2ccc(F)cc2)(COc2ccc(C(=O)OCC(C)C)cc2)Cn2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[n+](CC(COc5ccc(F)cc5)(COc5ccc(C(=O)OCC(C)C)cc5)COc5ccc(C(=O)OCC(C)C)cc5)[n-]c4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)cc1.

What is the InChIKey of 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate?

The InChIKey is UXAZMDWRGMBVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H104F2N8O14/c1-73(2)61-123-103(119)79-33-49-91(50-34-79)127-67-107(71-131-95-57-41-83(109)42-58-95,68-128-92-51-35-80(36-52-92)104(120)124-62-74(3)4)65-115-111-99-97(77-29-45-89(46-30-77)117(85-21-13-9-14-22-85)86-23-15-10-16-24-86)101-102(98(100(99)112-115)78-31-47-90(48-32-78)118(87-25-17-11-18-26-87)88-27-19-12-20-28-88)114-116(113-101)66-108(72-132-96-59-43-84(110)44-60-96,69-129-93-53-37-81(38-54-93)105(121)125-63-75(5)6)70-130-94-55-39-82(40-56-94)106(122)126-64-76(7)8/h9-60,73-76H,61-72H2,1-8H3.

What are the key properties of 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate?

2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate has a molecular weight of 1776.06 g/mol, XLogP of 22.47, 42 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[2-[(4-fluorophenoxy)methyl]-2-[[2-[2-[(4-fluorophenoxy)methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]-2-[[4-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-3-[4-(2-methylpropoxycarbonyl)phenoxy]propoxy]benzoate is sourced from PubChem (CID 121472685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).