tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium

C66H49Cl3N12O10P+ — CID 176825684

IUPACtris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
SMILESCc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(CO[P+](O)(OCC(c4ccc(C#N)cc4)N4C(=O)N/C(=C\c5c[nH]c6c(C)c(Cl)ccc56)C4=O)OCC(c4ccc(C#N)cc4)N4C(=O)N/C(=C\c5c[nH]c6c(C)c(Cl)ccc56)C4=O)c4ccc(C#N)cc4)C3=O)c[nH]c12
InChIInChI=1S/C66H48Cl3N12O10P/c1-34-49(67)19-16-46-43(28-73-58(34)46)22-52-61(82)79(64(85)76-52)55(40-10-4-37(25-70)5-11-40)31-89-92(88,90-32-56(41-12-6-38(26-71)7-13-41)80-62(83)53(77-65(80)86)23-44-29-74-59-35(2)50(68)20-17-47(44)59)91-33-57(42-14-8-39(27-72)9-15-42)81-63(84)54(78-66(81)87)24-45-30-75-60-36(3)51(69)21-18-48(45)60/h4-24,28-30,55-57,88H,31-33H2,1-3H3,(H5-,73,74,75,76,77,78,82,83,84,85,86,87)/p+1
InChIKeyNMIQHMLUFOCJAC-UHFFFAOYSA-O
MW1307.52 g/mol
LogP12.65
Rot. Bonds18

About tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium

tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium (PubChem CID 176825684) has the molecular formula C66H49Cl3N12O10P+ and a molecular weight of 1307.52 g/mol. Its IUPAC name is tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium.

Molecular Properties

Compound Nametris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
PubChem CID176825684
Molecular FormulaC66H49Cl3N12O10P+
Molecular Weight1307.52 g/mol
Exact Mass1305.25
IUPAC Nametris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
SMILESCc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(CO[P+](O)(OCC(c4ccc(C#N)cc4)N4C(=O)N/C(=C\c5c[nH]c6c(C)c(Cl)ccc56)C4=O)OCC(c4ccc(C#N)cc4)N4C(=O)N/C(=C\c5c[nH]c6c(C)c(Cl)ccc56)C4=O)c4ccc(C#N)cc4)C3=O)c[nH]c12
InChIInChI=1S/C66H48Cl3N12O10P/c1-34-49(67)19-16-46-43(28-73-58(34)46)22-52-61(82)79(64(85)76-52)55(40-10-4-37(25-70)5-11-40)31-89-92(88,90-32-56(41-12-6-38(26-71)7-13-41)80-62(83)53(77-65(80)86)23-44-29-74-59-35(2)50(68)20-17-47(44)59)91-33-57(42-14-8-39(27-72)9-15-42)81-63(84)54(78-66(81)87)24-45-30-75-60-36(3)51(69)21-18-48(45)60/h4-24,28-30,55-57,88H,31-33H2,1-3H3,(H5-,73,74,75,76,77,78,82,83,84,85,86,87)/p+1
InChIKeyNMIQHMLUFOCJAC-UHFFFAOYSA-O
XLogP12.65
TPSA314.89 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.52
LogP ≤ 512.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

tris[2-[[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(3,4-difluorophenyl)acetyl]amino]-3-hydroxypropoxy]-hydroxyphosphanium
CID 176825663
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
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
tris[2-[(4Z)-4-[(6-chloro-7-fluoro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyano-3-fluorophenyl)ethoxy]-hydroxyphosphanium
CID 176825699
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
tris[(2S)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
CID 176825636
tris[2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
CID 176825693
tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
CID 176825708

Frequently Asked Questions

What is the IUPAC name of tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium?
The IUPAC name of tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium (CID 176825684) is tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium.
What is the SMILES notation for tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium?
The canonical SMILES for tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium is Cc1c(Cl)ccc2c(/C=C3\NC(=O)N(C(CO[P+](O)(OCC(c4ccc(C#N)cc4)N4C(=O)N/C(=C\c5c[nH]c6c(C)c(Cl)ccc56)C4=O)OCC(c4ccc(C#N)cc4)N4C(=O)N/C(=C\c5c[nH]c6c(C)c(Cl)ccc56)C4=O)c4ccc(C#N)cc4)C3=O)c[nH]c12.
What is the InChIKey of tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium?
The InChIKey is NMIQHMLUFOCJAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C66H48Cl3N12O10P/c1-34-49(67)19-16-46-43(28-73-58(34)46)22-52-61(82)79(64(85)76-52)55(40-10-4-37(25-70)5-11-40)31-89-92(88,90-32-56(41-12-6-38(26-71)7-13-41)80-62(83)53(77-65(80)86)23-44-29-74-59-35(2)50(68)20-17-47(44)59)91-33-57(42-14-8-39(27-72)9-15-42)81-63(84)54(78-66(81)87)24-45-30-75-60-36(3)51(69)21-18-48(45)60/h4-24,28-30,55-57,88H,31-33H2,1-3H3,(H5-,73,74,75,76,77,78,82,83,84,85,86,87)/p+1.
What are the key properties of tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium?
tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium has a molecular weight of 1307.52 g/mol, XLogP of 12.65, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[(4Z)-4-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium is sourced from PubChem (CID 176825684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).