tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium

C78H61Cl3F6N12O13P+ — CID 176825664

About tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium

tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium (PubChem CID 176825664) has the molecular formula C78H61Cl3F6N12O13P+ and a molecular weight of 1625.74 g/mol. Its IUPAC name is tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium.

Molecular Properties

• Compound Name: tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium
• PubChem CID: 176825664
• Molecular Formula: C78H61Cl3F6N12O13P+
• Molecular Weight: 1625.74 g/mol
• Exact Mass: 1623.32
• IUPAC Name: tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium
• SMILES: Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC45CC(O[P+](O)(OC67CC(NC(=O)C(c8ccc(F)c(F)c8)N8C(=O)N/C(=C\c9c[nH]c%10c(C)c(Cl)ccc9%10)C8=O)(C6)C7)OC67CC(NC(=O)C(c8ccc(F)c(F)c8)N8C(=O)N/C(=C\c9c[nH]c%10c(C)c(Cl)ccc9%10)C8=O)(C6)C7)(C4)C5)c4ccc(F)c(F)c4)C3=O)c[nH]c12
• InChI: InChI=1S/C78H60Cl3F6N12O13P/c1-34-46(79)10-7-43-40(22-88-58(34)43)19-55-67(103)97(70(106)91-55)61(37-4-13-49(82)52(85)16-37)64(100)94-73-25-76(26-73,27-73)110-113(109,111-77-28-74(29-77,30-77)95-65(101)62(38-5-14-50(83)53(86)17-38)98-68(104)56(92-71(98)107)20-41-23-89-59-35(2)47(80)11-8-44(41)59)112-78-31-75(32-78,33-78)96-66(102)63(39-6-15-51(84)54(87)18-39)99-69(105)57(93-72(99)108)21-42-24-90-60-36(3)48(81)12-9-45(42)60/h4-24,61-63,109H,25-33H2,1-3H3,(H8-,88,89,90,91,92,93,94,95,96,100,101,102,103,104,105,106,107,108)/p+1
• InChIKey: NVVMPNKOARSCKX-UHFFFAOYSA-O
• XLogP: 13.25
• TPSA: 330.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1625.74
LogP ≤ 5	13.25
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[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium?

The IUPAC name of tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium (CID 176825664) is tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium.

What is the SMILES notation for tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium?

The canonical SMILES for tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium is Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(C(=O)NC45CC(O[P+](O)(OC67CC(NC(=O)C(c8ccc(F)c(F)c8)N8C(=O)N/C(=C\c9c[nH]c%10c(C)c(Cl)ccc9%10)C8=O)(C6)C7)OC67CC(NC(=O)C(c8ccc(F)c(F)c8)N8C(=O)N/C(=C\c9c[nH]c%10c(C)c(Cl)ccc9%10)C8=O)(C6)C7)(C4)C5)c4ccc(F)c(F)c4)C3=O)c[nH]c12.

What is the InChIKey of tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium?

The InChIKey is NVVMPNKOARSCKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C78H60Cl3F6N12O13P/c1-34-46(79)10-7-43-40(22-88-58(34)43)19-55-67(103)97(70(106)91-55)61(37-4-13-49(82)52(85)16-37)64(100)94-73-25-76(26-73,27-73)110-113(109,111-77-28-74(29-77,30-77)95-65(101)62(38-5-14-50(83)53(86)17-38)98-68(104)56(92-71(98)107)20-41-23-89-59-35(2)47(80)11-8-44(41)59)112-78-31-75(32-78,33-78)96-66(102)63(39-6-15-51(84)54(87)18-39)99-69(105)57(93-72(99)108)21-42-24-90-60-36(3)48(81)12-9-45(42)60/h4-24,61-63,109H,25-33H2,1-3H3,(H8-,88,89,90,91,92,93,94,95,96,100,101,102,103,104,105,106,107,108)/p+1.

What are the key properties of tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium?

tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium has a molecular weight of 1625.74 g/mol, XLogP of 13.25, 21 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[3-[[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[1.1.1]pentanyl]oxy]-hydroxyphosphanium is sourced from PubChem (CID 176825664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).