tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium

C90H85Cl3F6N12O13P+ — CID 176825718

About tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium

tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium (PubChem CID 176825718) has the molecular formula C90H85Cl3F6N12O13P+ and a molecular weight of 1794.06 g/mol. Its IUPAC name is tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium.

Molecular Properties

• Compound Name: tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium
• PubChem CID: 176825718
• Molecular Formula: C90H85Cl3F6N12O13P+
• Molecular Weight: 1794.06 g/mol
• Exact Mass: 1791.51
• IUPAC Name: tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium
• SMILES: Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NCC45CCC(O[P+](O)(OC67CCC(CNC(=O)C(c8ccc(F)c(F)c8)N8C(=O)N/C(=C\c9c[nH]c%10c(C)c(Cl)ccc9%10)C8=O)(CC6)CC7)OC67CCC(CNC(=O)C(c8ccc(F)c(F)c8)N8C(=O)N/C(=C\c9c[nH]c%10c(C)c(Cl)ccc9%10)C8=O)(CC6)CC7)(CC4)CC5)c4ccc(F)c(F)c4)C3=O)c[nH]c12
• InChI: InChI=1S/C90H84Cl3F6N12O13P/c1-46-58(91)10-7-55-52(40-100-70(46)55)37-67-79(115)109(82(118)106-67)73(49-4-13-61(94)64(97)34-49)76(112)103-43-85-16-25-88(26-17-85,27-18-85)122-125(121,123-89-28-19-86(20-29-89,21-30-89)44-104-77(113)74(50-5-14-62(95)65(98)35-50)110-80(116)68(107-83(110)119)38-53-41-101-71-47(2)59(92)11-8-56(53)71)124-90-31-22-87(23-32-90,24-33-90)45-105-78(114)75(51-6-15-63(96)66(99)36-51)111-81(117)69(108-84(111)120)39-54-42-102-72-48(3)60(93)12-9-57(54)72/h4-15,34-42,73-75,121H,16-33,43-45H2,1-3H3,(H8-,100,101,102,103,104,105,106,107,108,112,113,114,115,116,117,118,119,120)/p+1
• InChIKey: RRFBGSARXCLEDV-UHFFFAOYSA-O
• XLogP: 17.50
• TPSA: 330.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1794.06
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium?

The IUPAC name of tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium (CID 176825718) is tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium.

What is the SMILES notation for tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium?

The canonical SMILES for tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium is Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NCC45CCC(O[P+](O)(OC67CCC(CNC(=O)C(c8ccc(F)c(F)c8)N8C(=O)N/C(=C\c9c[nH]c%10c(C)c(Cl)ccc9%10)C8=O)(CC6)CC7)OC67CCC(CNC(=O)C(c8ccc(F)c(F)c8)N8C(=O)N/C(=C\c9c[nH]c%10c(C)c(Cl)ccc9%10)C8=O)(CC6)CC7)(CC4)CC5)c4ccc(F)c(F)c4)C3=O)c[nH]c12.

What is the InChIKey of tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium?

The InChIKey is RRFBGSARXCLEDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C90H84Cl3F6N12O13P/c1-46-58(91)10-7-55-52(40-100-70(46)55)37-67-79(115)109(82(118)106-67)73(49-4-13-61(94)64(97)34-49)76(112)103-43-85-16-25-88(26-17-85,27-18-85)122-125(121,123-89-28-19-86(20-29-89,21-30-89)44-104-77(113)74(50-5-14-62(95)65(98)35-50)110-80(116)68(107-83(110)119)38-53-41-101-71-47(2)59(92)11-8-56(53)71)124-90-31-22-87(23-32-90,24-33-90)45-105-78(114)75(51-6-15-63(96)66(99)36-51)111-81(117)69(108-84(111)120)39-54-42-102-72-48(3)60(93)12-9-57(54)72/h4-15,34-42,73-75,121H,16-33,43-45H2,1-3H3,(H8-,100,101,102,103,104,105,106,107,108,112,113,114,115,116,117,118,119,120)/p+1.

What are the key properties of tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium?

tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium has a molecular weight of 1794.06 g/mol, XLogP of 17.50, 24 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[4-[[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium is sourced from PubChem (CID 176825718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).