4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol

C50H48N8O4 — CID 101194987

IUPAC4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(NC2=NC(=C3N=C(Nc4ccc(C#CC(C)(C)O)cc4)C(Nc4ccc(C#CC(C)(C)O)cc4)=N3)N=C2Nc2ccc(C#CC(C)(C)O)cc2)cc1
InChIInChI=1S/C50H48N8O4/c1-47(2,59)29-25-33-9-17-37(18-10-33)51-41-42(52-38-19-11-34(12-20-38)26-30-48(3,4)60)56-45(55-41)46-57-43(53-39-21-13-35(14-22-39)27-31-49(5,6)61)44(58-46)54-40-23-15-36(16-24-40)28-32-50(7,8)62/h9-24,59-62H,1-8H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58)
InChIKeyGBAWZVABHXUNOK-UHFFFAOYSA-N
MW824.99 g/mol
LogP6.67
Rot. Bonds4

About 4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol

4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol (PubChem CID 101194987) has the molecular formula C50H48N8O4 and a molecular weight of 824.99 g/mol. Its IUPAC name is 4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol
PubChem CID101194987
Molecular FormulaC50H48N8O4
Molecular Weight824.99 g/mol
Exact Mass824.38
IUPAC Name4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc(NC2=NC(=C3N=C(Nc4ccc(C#CC(C)(C)O)cc4)C(Nc4ccc(C#CC(C)(C)O)cc4)=N3)N=C2Nc2ccc(C#CC(C)(C)O)cc2)cc1
InChIInChI=1S/C50H48N8O4/c1-47(2,59)29-25-33-9-17-37(18-10-33)51-41-42(52-38-19-11-34(12-20-38)26-30-48(3,4)60)56-45(55-41)46-57-43(53-39-21-13-35(14-22-39)27-31-49(5,6)61)44(58-46)54-40-23-15-36(16-24-40)28-32-50(7,8)62/h9-24,59-62H,1-8H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58)
InChIKeyGBAWZVABHXUNOK-UHFFFAOYSA-N
XLogP6.67
TPSA178.48 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500824.99
LogP ≤ 56.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol (CID 101194987) is 4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc(NC2=NC(=C3N=C(Nc4ccc(C#CC(C)(C)O)cc4)C(Nc4ccc(C#CC(C)(C)O)cc4)=N3)N=C2Nc2ccc(C#CC(C)(C)O)cc2)cc1.
What is the InChIKey of 4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is GBAWZVABHXUNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N8O4/c1-47(2,59)29-25-33-9-17-37(18-10-33)51-41-42(52-38-19-11-34(12-20-38)26-30-48(3,4)60)56-45(55-41)46-57-43(53-39-21-13-35(14-22-39)27-31-49(5,6)61)44(58-46)54-40-23-15-36(16-24-40)28-32-50(7,8)62/h9-24,59-62H,1-8H3,(H,51,55)(H,52,56)(H,53,57)(H,54,58).
What are the key properties of 4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol?
4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 824.99 g/mol, XLogP of 6.67, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[4,5-bis[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-2-ylidene]-5-[4-(3-hydroxy-3-methylbut-1-ynyl)anilino]imidazol-4-yl]amino]phenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 101194987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).