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]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium

C87H79Cl3F6N12O13P+ — CID 176825676

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]-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]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium (PubChem CID 176825676) has the molecular formula C87H79Cl3F6N12O13P+ and a molecular weight of 1751.98 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]-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]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium
• PubChem CID: 176825676
• Molecular Formula: C87H79Cl3F6N12O13P+
• Molecular Weight: 1751.98 g/mol
• Exact Mass: 1749.46
• 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]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium
• SMILES: Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC45CCC(O[P+](O)(OC67CCC(NC(=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(NC(=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/C87H78Cl3F6N12O13P/c1-43-55(88)10-7-52-49(40-97-67(43)52)37-64-76(112)106(79(115)100-64)70(46-4-13-58(91)61(94)34-46)73(109)103-82-16-25-85(26-17-82,27-18-82)119-122(118,120-86-28-19-83(20-29-86,21-30-86)104-74(110)71(47-5-14-59(92)62(95)35-47)107-77(113)65(101-80(107)116)38-50-41-98-68-44(2)56(89)11-8-53(50)68)121-87-31-22-84(23-32-87,24-33-87)105-75(111)72(48-6-15-60(93)63(96)36-48)108-78(114)66(102-81(108)117)39-51-42-99-69-45(3)57(90)12-9-54(51)69/h4-15,34-42,70-72,118H,16-33H2,1-3H3,(H8-,97,98,99,100,101,102,103,104,105,109,110,111,112,113,114,115,116,117)/p+1
• InChIKey: XYACRIURYHKORM-UHFFFAOYSA-O
• XLogP: 16.76
• TPSA: 330.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1751.98
LogP ≤ 5	16.76
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]-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]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium (CID 176825676) 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]-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]-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]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium is Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC45CCC(O[P+](O)(OC67CCC(NC(=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(NC(=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]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium?

The InChIKey is XYACRIURYHKORM-UHFFFAOYSA-O. The full InChI is InChI=1S/C87H78Cl3F6N12O13P/c1-43-55(88)10-7-52-49(40-97-67(43)52)37-64-76(112)106(79(115)100-64)70(46-4-13-58(91)61(94)34-46)73(109)103-82-16-25-85(26-17-82,27-18-82)119-122(118,120-86-28-19-83(20-29-86,21-30-86)104-74(110)71(47-5-14-59(92)62(95)35-47)107-77(113)65(101-80(107)116)38-50-41-98-68-44(2)56(89)11-8-53(50)68)121-87-31-22-84(23-32-87,24-33-87)105-75(111)72(48-6-15-60(93)63(96)36-48)108-78(114)66(102-81(108)117)39-51-42-99-69-45(3)57(90)12-9-54(51)69/h4-15,34-42,70-72,118H,16-33H2,1-3H3,(H8-,97,98,99,100,101,102,103,104,105,109,110,111,112,113,114,115,116,117)/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]-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]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium has a molecular weight of 1751.98 g/mol, XLogP of 16.76, 21 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]-1-bicyclo[2.2.2]octanyl]oxy]-hydroxyphosphanium is sourced from PubChem (CID 176825676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).