tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium

C81H61F12N9O7P+ — CID 171781355

About tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium

tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium (PubChem CID 171781355) has the molecular formula C81H61F12N9O7P+ and a molecular weight of 1531.38 g/mol. Its IUPAC name is tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium.

Molecular Properties

• Compound Name: tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium
• PubChem CID: 171781355
• Molecular Formula: C81H61F12N9O7P+
• Molecular Weight: 1531.38 g/mol
• Exact Mass: 1530.42
• IUPAC Name: tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium
• SMILES: O[P+](OCCCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)[nH]2)c1F)(OCCCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)[nH]2)c1F)OCCCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)[nH]2)c1F
• InChI: InChI=1S/C81H61F12N9O7P/c82-61-19-16-52(107-76-64(85)37-67-55(73(76)91)22-25-94-67)34-58(61)79-97-40-49(100-79)31-46-10-1-7-43(70(46)88)13-4-28-104-110(103,105-29-5-14-44-8-2-11-47(71(44)89)32-50-41-98-80(101-50)59-35-53(17-20-62(59)83)108-77-65(86)38-68-56(74(77)92)23-26-95-68)106-30-6-15-45-9-3-12-48(72(45)90)33-51-42-99-81(102-51)60-36-54(18-21-63(60)84)109-78-66(87)39-69-57(75(78)93)24-27-96-69/h1-3,7-12,16-27,34-42,94-96,103H,4-6,13-15,28-33H2,(H,97,100)(H,98,101)(H,99,102)/q+1
• InChIKey: VYOCXAAOHACCTQ-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 209.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.38
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium?

The IUPAC name of tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium (CID 171781355) is tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium.

What is the SMILES notation for tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium?

The canonical SMILES for tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium is O[P+](OCCCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)[nH]2)c1F)(OCCCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)[nH]2)c1F)OCCCc1cccc(Cc2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4F)ccc3F)[nH]2)c1F.

What is the InChIKey of tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium?

The InChIKey is VYOCXAAOHACCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H61F12N9O7P/c82-61-19-16-52(107-76-64(85)37-67-55(73(76)91)22-25-94-67)34-58(61)79-97-40-49(100-79)31-46-10-1-7-43(70(46)88)13-4-28-104-110(103,105-29-5-14-44-8-2-11-47(71(44)89)32-50-41-98-80(101-50)59-35-53(17-20-62(59)83)108-77-65(86)38-68-56(74(77)92)23-26-95-68)106-30-6-15-45-9-3-12-48(72(45)90)33-51-42-99-81(102-51)60-36-54(18-21-63(60)84)109-78-66(87)39-69-57(75(78)93)24-27-96-69/h1-3,7-12,16-27,34-42,94-96,103H,4-6,13-15,28-33H2,(H,97,100)(H,98,101)(H,99,102)/q+1.

What are the key properties of tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium?

tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium has a molecular weight of 1531.38 g/mol, XLogP of 21.04, 30 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tris[3-[3-[[2-[5-[(4,6-difluoro-1H-indol-5-yl)oxy]-2-fluorophenyl]-1H-imidazol-5-yl]methyl]-2-fluorophenyl]propoxy]-hydroxyphosphanium is sourced from PubChem (CID 171781355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).