2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine

C62H40N8 — CID 101194986

IUPAC2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine
SMILESC(#Cc1ccc(NC2=NC(=C3N=C(Nc4ccc(C#Cc5ccccc5)cc4)C(Nc4ccc(C#Cc5ccccc5)cc4)=N3)N=C2Nc2ccc(C#Cc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C62H40N8/c1-5-13-45(14-6-1)21-25-49-29-37-53(38-30-49)63-57-58(64-54-39-31-50(32-40-54)26-22-46-15-7-2-8-16-46)68-61(67-57)62-69-59(65-55-41-33-51(34-42-55)27-23-47-17-9-3-10-18-47)60(70-62)66-56-43-35-52(36-44-56)28-24-48-19-11-4-12-20-48/h1-20,29-44H,(H,63,67)(H,64,68)(H,65,69)(H,66,70)
InChIKeyBAEDDTDLRBTXEJ-UHFFFAOYSA-N
MW897.06 g/mol
LogP11.78
Rot. Bonds4

About 2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine

2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine (PubChem CID 101194986) has the molecular formula C62H40N8 and a molecular weight of 897.06 g/mol. Its IUPAC name is 2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine.

Molecular Properties

Compound Name2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine
PubChem CID101194986
Molecular FormulaC62H40N8
Molecular Weight897.06 g/mol
Exact Mass896.34
IUPAC Name2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine
SMILESC(#Cc1ccc(NC2=NC(=C3N=C(Nc4ccc(C#Cc5ccccc5)cc4)C(Nc4ccc(C#Cc5ccccc5)cc4)=N3)N=C2Nc2ccc(C#Cc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C62H40N8/c1-5-13-45(14-6-1)21-25-49-29-37-53(38-30-49)63-57-58(64-54-39-31-50(32-40-54)26-22-46-15-7-2-8-16-46)68-61(67-57)62-69-59(65-55-41-33-51(34-42-55)27-23-47-17-9-3-10-18-47)60(70-62)66-56-43-35-52(36-44-56)28-24-48-19-11-4-12-20-48/h1-20,29-44H,(H,63,67)(H,64,68)(H,65,69)(H,66,70)
InChIKeyBAEDDTDLRBTXEJ-UHFFFAOYSA-N
XLogP11.78
TPSA97.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.06
LogP ≤ 511.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine?
The IUPAC name of 2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine (CID 101194986) is 2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine.
What is the SMILES notation for 2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine?
The canonical SMILES for 2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine is C(#Cc1ccc(NC2=NC(=C3N=C(Nc4ccc(C#Cc5ccccc5)cc4)C(Nc4ccc(C#Cc5ccccc5)cc4)=N3)N=C2Nc2ccc(C#Cc3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine?
The InChIKey is BAEDDTDLRBTXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N8/c1-5-13-45(14-6-1)21-25-49-29-37-53(38-30-49)63-57-58(64-54-39-31-50(32-40-54)26-22-46-15-7-2-8-16-46)68-61(67-57)62-69-59(65-55-41-33-51(34-42-55)27-23-47-17-9-3-10-18-47)60(70-62)66-56-43-35-52(36-44-56)28-24-48-19-11-4-12-20-48/h1-20,29-44H,(H,63,67)(H,64,68)(H,65,69)(H,66,70).
What are the key properties of 2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine?
2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine has a molecular weight of 897.06 g/mol, XLogP of 11.78, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[4-(2-phenylethynyl)anilino]imidazol-2-ylidene]-4-N,5-N-bis[4-(2-phenylethynyl)phenyl]imidazole-4,5-diamine is sourced from PubChem (CID 101194986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).