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

C118H116F6N8O18 — CID 121472990

IUPAC2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate
SMILESCC(C)COC(=O)c1cc(OCC(COc2ccc(F)c(C(=O)OCC(C)C)c2)(COc2ccc(F)c(C(=O)OCC(C)C)c2)Cn2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[n+](CC(COc5ccc(F)c(C(=O)OCC(C)C)c5)(COc5ccc(F)c(C(=O)OCC(C)C)c5)COc5ccc(F)c(C(=O)OCC(C)C)c5)[n-]c4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)ccc1F
InChIInChI=1S/C118H116F6N8O18/c1-73(2)59-139-111(133)93-53-87(41-47-99(93)119)145-67-117(68-146-88-42-48-100(120)94(54-88)112(134)140-60-74(3)4,69-147-89-43-49-101(121)95(55-89)113(135)141-61-75(5)6)65-129-125-107-105(79-33-37-85(38-34-79)131(81-25-17-13-18-26-81)82-27-19-14-20-28-82)109-110(106(108(107)126-129)80-35-39-86(40-36-80)132(83-29-21-15-22-30-83)84-31-23-16-24-32-84)128-130(127-109)66-118(70-148-90-44-50-102(122)96(56-90)114(136)142-62-76(7)8,71-149-91-45-51-103(123)97(57-91)115(137)143-63-77(9)10)72-150-92-46-52-104(124)98(58-92)116(138)144-64-78(11)12/h13-58,73-78H,59-72H2,1-12H3
InChIKeyCJGAQRBKTRRDHJ-UHFFFAOYSA-N
MW2048.25 g/mol
LogP24.66
Rot. Bonds48

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

2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate (PubChem CID 121472990) has the molecular formula C118H116F6N8O18 and a molecular weight of 2048.25 g/mol. Its IUPAC name is 2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate
PubChem CID121472990
Molecular FormulaC118H116F6N8O18
Molecular Weight2048.25 g/mol
Exact Mass2046.83
IUPAC Name2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate
SMILESCC(C)COC(=O)c1cc(OCC(COc2ccc(F)c(C(=O)OCC(C)C)c2)(COc2ccc(F)c(C(=O)OCC(C)C)c2)Cn2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[n+](CC(COc5ccc(F)c(C(=O)OCC(C)C)c5)(COc5ccc(F)c(C(=O)OCC(C)C)c5)COc5ccc(F)c(C(=O)OCC(C)C)c5)[n-]c4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)ccc1F
InChIInChI=1S/C118H116F6N8O18/c1-73(2)59-139-111(133)93-53-87(41-47-99(93)119)145-67-117(68-146-88-42-48-100(120)94(54-88)112(134)140-60-74(3)4,69-147-89-43-49-101(121)95(55-89)113(135)141-61-75(5)6)65-129-125-107-105(79-33-37-85(38-34-79)131(81-25-17-13-18-26-81)82-27-19-14-20-28-82)109-110(106(108(107)126-129)80-35-39-86(40-36-80)132(83-29-21-15-22-30-83)84-31-23-16-24-32-84)128-130(127-109)66-118(70-148-90-44-50-102(122)96(56-90)114(136)142-62-76(7)8,71-149-91-45-51-103(123)97(57-91)115(137)143-63-77(9)10)72-150-92-46-52-104(124)98(58-92)116(138)144-64-78(11)12/h13-58,73-78H,59-72H2,1-12H3
InChIKeyCJGAQRBKTRRDHJ-UHFFFAOYSA-N
XLogP24.66
TPSA281.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002048.25
LogP ≤ 524.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate?
The IUPAC name of 2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate (CID 121472990) is 2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate.
What is the SMILES notation for 2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate?
The canonical SMILES for 2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate is CC(C)COC(=O)c1cc(OCC(COc2ccc(F)c(C(=O)OCC(C)C)c2)(COc2ccc(F)c(C(=O)OCC(C)C)c2)Cn2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4n[n+](CC(COc5ccc(F)c(C(=O)OCC(C)C)c5)(COc5ccc(F)c(C(=O)OCC(C)C)c5)COc5ccc(F)c(C(=O)OCC(C)C)c5)[n-]c4c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)ccc1F.
What is the InChIKey of 2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate?
The InChIKey is CJGAQRBKTRRDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H116F6N8O18/c1-73(2)59-139-111(133)93-53-87(41-47-99(93)119)145-67-117(68-146-88-42-48-100(120)94(54-88)112(134)140-60-74(3)4,69-147-89-43-49-101(121)95(55-89)113(135)141-61-75(5)6)65-129-125-107-105(79-33-37-85(38-34-79)131(81-25-17-13-18-26-81)82-27-19-14-20-28-82)109-110(106(108(107)126-129)80-35-39-86(40-36-80)132(83-29-21-15-22-30-83)84-31-23-16-24-32-84)128-130(127-109)66-118(70-148-90-44-50-102(122)96(56-90)114(136)142-62-76(7)8,71-149-91-45-51-103(123)97(57-91)115(137)143-63-77(9)10)72-150-92-46-52-104(124)98(58-92)116(138)144-64-78(11)12/h13-58,73-78H,59-72H2,1-12H3.
What are the key properties of 2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate?
2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate has a molecular weight of 2048.25 g/mol, XLogP of 24.66, 48 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-fluoro-5-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2-[[2-[3-[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]-2,2-bis[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propyl]-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-6-yl]methyl]-2-[[4-fluoro-3-(2-methylpropoxycarbonyl)phenoxy]methyl]propoxy]benzoate is sourced from PubChem (CID 121472990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).