2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

C38H23N7 — CID 101379213

IUPAC2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESN#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(/N=N/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C38H23N7/c39-24-30(25-40)37(28-10-4-1-5-11-28)38(31(26-41)27-42)29-16-18-32(19-17-29)43-44-33-20-22-36(23-21-33)45(34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-23H/b44-43+
InChIKeyMMELINBSJUSXMC-VGFSZAGXSA-N
MW577.65 g/mol
LogP9.87
Rot. Bonds8

About 2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (PubChem CID 101379213) has the molecular formula C38H23N7 and a molecular weight of 577.65 g/mol. Its IUPAC name is 2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.

Molecular Properties

Compound Name2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
PubChem CID101379213
Molecular FormulaC38H23N7
Molecular Weight577.65 g/mol
Exact Mass577.20
IUPAC Name2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESN#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(/N=N/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C38H23N7/c39-24-30(25-40)37(28-10-4-1-5-11-28)38(31(26-41)27-42)29-16-18-32(19-17-29)43-44-33-20-22-36(23-21-33)45(34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-23H/b44-43+
InChIKeyMMELINBSJUSXMC-VGFSZAGXSA-N
XLogP9.87
TPSA123.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The IUPAC name of 2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (CID 101379213) is 2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.
What is the SMILES notation for 2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The canonical SMILES for 2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is N#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(/N=N/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The InChIKey is MMELINBSJUSXMC-VGFSZAGXSA-N. The full InChI is InChI=1S/C38H23N7/c39-24-30(25-40)37(28-10-4-1-5-11-28)38(31(26-41)27-42)29-16-18-32(19-17-29)43-44-33-20-22-36(23-21-33)45(34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-23H/b44-43+.
What are the key properties of 2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile has a molecular weight of 577.65 g/mol, XLogP of 9.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is sourced from PubChem (CID 101379213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).