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

C63H43Cl3N12O10P+ — CID 176825708

IUPACtris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
SMILESN#Cc1ccc([C@H](CO[P+](O)(OC[C@@H](c2ccc(C#N)cc2)N2C(=O)N/C(=C\c3c[nH]c4cc(Cl)ccc34)C2=O)OC[C@@H](c2ccc(C#N)cc2)N2C(=O)N/C(=C\c3c[nH]c4cc(Cl)ccc34)C2=O)N2C(=O)N/C(=C\c3c[nH]c4cc(Cl)ccc34)C2=O)cc1
InChIInChI=1S/C63H42Cl3N12O10P/c64-43-13-16-46-40(28-70-49(46)22-43)19-52-58(79)76(61(82)73-52)55(37-7-1-34(25-67)2-8-37)31-86-89(85,87-32-56(38-9-3-35(26-68)4-10-38)77-59(80)53(74-62(77)83)20-41-29-71-50-23-44(65)14-17-47(41)50)88-33-57(39-11-5-36(27-69)6-12-39)78-60(81)54(75-63(78)84)21-42-30-72-51-24-45(66)15-18-48(42)51/h1-24,28-30,55-57,85H,31-33H2,(H5-,70,71,72,73,74,75,79,80,81,82,83,84)/p+1/t55-,56-,57-/m0/s1
InChIKeyXRWKSGINBOYCNI-BSNUEQINSA-O
MW1265.44 g/mol
LogP11.73
Rot. Bonds18

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

tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium (PubChem CID 176825708) has the molecular formula C63H43Cl3N12O10P+ and a molecular weight of 1265.44 g/mol. Its IUPAC name is tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium.

Molecular Properties

Compound Nametris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
PubChem CID176825708
Molecular FormulaC63H43Cl3N12O10P+
Molecular Weight1265.44 g/mol
Exact Mass1263.20
IUPAC Nametris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium
SMILESN#Cc1ccc([C@H](CO[P+](O)(OC[C@@H](c2ccc(C#N)cc2)N2C(=O)N/C(=C\c3c[nH]c4cc(Cl)ccc34)C2=O)OC[C@@H](c2ccc(C#N)cc2)N2C(=O)N/C(=C\c3c[nH]c4cc(Cl)ccc34)C2=O)N2C(=O)N/C(=C\c3c[nH]c4cc(Cl)ccc34)C2=O)cc1
InChIInChI=1S/C63H42Cl3N12O10P/c64-43-13-16-46-40(28-70-49(46)22-43)19-52-58(79)76(61(82)73-52)55(37-7-1-34(25-67)2-8-37)31-86-89(85,87-32-56(38-9-3-35(26-68)4-10-38)77-59(80)53(74-62(77)83)20-41-29-71-50-23-44(65)14-17-47(41)50)88-33-57(39-11-5-36(27-69)6-12-39)78-60(81)54(75-63(78)84)21-42-30-72-51-24-45(66)15-18-48(42)51/h1-24,28-30,55-57,85H,31-33H2,(H5-,70,71,72,73,74,75,79,80,81,82,83,84)/p+1/t55-,56-,57-/m0/s1
InChIKeyXRWKSGINBOYCNI-BSNUEQINSA-O
XLogP11.73
TPSA314.89 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001265.44
LogP ≤ 511.73
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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Frequently Asked Questions

What is the IUPAC name of tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium?
The IUPAC name of tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium (CID 176825708) is tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium.
What is the SMILES notation for tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium?
The canonical SMILES for tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium is N#Cc1ccc([C@H](CO[P+](O)(OC[C@@H](c2ccc(C#N)cc2)N2C(=O)N/C(=C\c3c[nH]c4cc(Cl)ccc34)C2=O)OC[C@@H](c2ccc(C#N)cc2)N2C(=O)N/C(=C\c3c[nH]c4cc(Cl)ccc34)C2=O)N2C(=O)N/C(=C\c3c[nH]c4cc(Cl)ccc34)C2=O)cc1.
What is the InChIKey of tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium?
The InChIKey is XRWKSGINBOYCNI-BSNUEQINSA-O. The full InChI is InChI=1S/C63H42Cl3N12O10P/c64-43-13-16-46-40(28-70-49(46)22-43)19-52-58(79)76(61(82)73-52)55(37-7-1-34(25-67)2-8-37)31-86-89(85,87-32-56(38-9-3-35(26-68)4-10-38)77-59(80)53(74-62(77)83)20-41-29-71-50-23-44(65)14-17-47(41)50)88-33-57(39-11-5-36(27-69)6-12-39)78-60(81)54(75-63(78)84)21-42-30-72-51-24-45(66)15-18-48(42)51/h1-24,28-30,55-57,85H,31-33H2,(H5-,70,71,72,73,74,75,79,80,81,82,83,84)/p+1/t55-,56-,57-/m0/s1.
What are the key properties of tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium?
tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium has a molecular weight of 1265.44 g/mol, XLogP of 11.73, 18 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2R)-2-[(4Z)-4-[(6-chloro-1H-indol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-2-(4-cyanophenyl)ethoxy]-hydroxyphosphanium is sourced from PubChem (CID 176825708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).