5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane

C57H46N8O14 — CID 161382496

IUPAC5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane
SMILESC.C#Cc1ccc2c(c1)C(=O)N(CC(O)CN1C(=O)N(CC(O)CN3C(=O)c4ccc(C#C)cc4C3=O)C3C1N(CC(O)CN1C(=O)c4ccc(C#C)cc4C1=O)C(=O)N3CC(O)CN1C(=O)c3ccc(C#C)cc3C1=O)C2=O
InChIInChI=1S/C56H42N8O14.CH4/c1-5-29-9-13-37-41(17-29)51(73)61(47(37)69)25-33(65)21-57-45-46(59(55(57)77)23-35(67)27-63-49(71)39-15-11-31(7-3)19-43(39)53(63)75)60(24-36(68)28-64-50(72)40-16-12-32(8-4)20-44(40)54(64)76)56(78)58(45)22-34(66)26-62-48(70)38-14-10-30(6-2)18-42(38)52(62)74;/h1-4,9-20,33-36,45-46,65-68H,21-28H2;1H4
InChIKeyVRXBKHTVLYGZRF-UHFFFAOYSA-N
MW1067.04 g/mol
LogP0.30
Rot. Bonds16

About 5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane

5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane (PubChem CID 161382496) has the molecular formula C57H46N8O14 and a molecular weight of 1067.04 g/mol. Its IUPAC name is 5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane.

Molecular Properties

Compound Name5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane
PubChem CID161382496
Molecular FormulaC57H46N8O14
Molecular Weight1067.04 g/mol
Exact Mass1066.31
IUPAC Name5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane
SMILESC.C#Cc1ccc2c(c1)C(=O)N(CC(O)CN1C(=O)N(CC(O)CN3C(=O)c4ccc(C#C)cc4C3=O)C3C1N(CC(O)CN1C(=O)c4ccc(C#C)cc4C1=O)C(=O)N3CC(O)CN1C(=O)c3ccc(C#C)cc3C1=O)C2=O
InChIInChI=1S/C56H42N8O14.CH4/c1-5-29-9-13-37-41(17-29)51(73)61(47(37)69)25-33(65)21-57-45-46(59(55(57)77)23-35(67)27-63-49(71)39-15-11-31(7-3)19-43(39)53(63)75)60(24-36(68)28-64-50(72)40-16-12-32(8-4)20-44(40)54(64)76)56(78)58(45)22-34(66)26-62-48(70)38-14-10-30(6-2)18-42(38)52(62)74;/h1-4,9-20,33-36,45-46,65-68H,21-28H2;1H4
InChIKeyVRXBKHTVLYGZRF-UHFFFAOYSA-N
XLogP0.30
TPSA277.54 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.04
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane?
The IUPAC name of 5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane (CID 161382496) is 5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane.
What is the SMILES notation for 5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane?
The canonical SMILES for 5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane is C.C#Cc1ccc2c(c1)C(=O)N(CC(O)CN1C(=O)N(CC(O)CN3C(=O)c4ccc(C#C)cc4C3=O)C3C1N(CC(O)CN1C(=O)c4ccc(C#C)cc4C1=O)C(=O)N3CC(O)CN1C(=O)c3ccc(C#C)cc3C1=O)C2=O.
What is the InChIKey of 5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane?
The InChIKey is VRXBKHTVLYGZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N8O14.CH4/c1-5-29-9-13-37-41(17-29)51(73)61(47(37)69)25-33(65)21-57-45-46(59(55(57)77)23-35(67)27-63-49(71)39-15-11-31(7-3)19-43(39)53(63)75)60(24-36(68)28-64-50(72)40-16-12-32(8-4)20-44(40)54(64)76)56(78)58(45)22-34(66)26-62-48(70)38-14-10-30(6-2)18-42(38)52(62)74;/h1-4,9-20,33-36,45-46,65-68H,21-28H2;1H4.
What are the key properties of 5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane?
5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane has a molecular weight of 1067.04 g/mol, XLogP of 0.30, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[2-hydroxy-3-[3,4,6-tris[3-(5-ethynyl-1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-1-yl]propyl]isoindole-1,3-dione;methane is sourced from PubChem (CID 161382496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).