4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline

C40H24N10 — CID 89149692

IUPAC4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline
SMILES[N-]=[N+]=Nc1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(N=[N+]=[N-])cc4)cc3)c3ccc(-c4ccc(N=[N+]=[N-])cc4)cc3)cc2)cc1
InChIInChI=1S/C40H24N10/c41-47-44-35-17-5-29(6-18-35)1-3-31-9-23-38(24-10-31)50(40-27-15-34(16-28-40)33-13-21-37(22-14-33)46-49-43)39-25-11-32(12-26-39)4-2-30-7-19-36(20-8-30)45-48-42/h5-28H
InChIKeyOXJGXSFIFWKLST-UHFFFAOYSA-N
MW644.70 g/mol
LogP12.45
Rot. Bonds7

About 4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline

4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline (PubChem CID 89149692) has the molecular formula C40H24N10 and a molecular weight of 644.70 g/mol. Its IUPAC name is 4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline.

Molecular Properties

Compound Name4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline
PubChem CID89149692
Molecular FormulaC40H24N10
Molecular Weight644.70 g/mol
Exact Mass644.22
IUPAC Name4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline
SMILES[N-]=[N+]=Nc1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(N=[N+]=[N-])cc4)cc3)c3ccc(-c4ccc(N=[N+]=[N-])cc4)cc3)cc2)cc1
InChIInChI=1S/C40H24N10/c41-47-44-35-17-5-29(6-18-35)1-3-31-9-23-38(24-10-31)50(40-27-15-34(16-28-40)33-13-21-37(22-14-33)46-49-43)39-25-11-32(12-26-39)4-2-30-7-19-36(20-8-30)45-48-42/h5-28H
InChIKeyOXJGXSFIFWKLST-UHFFFAOYSA-N
XLogP12.45
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-azido-N,N-dimethylaniline
CID 584035
1-azido-4-(4-fluorophenyl)benzene
CID 101493055
4-methyl-N-[4-[2-[4-[4-[2-[4-[4-[2-[4-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]phenyl]phenyl]ethynyl]-N-[4-[2-[4-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]anilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 59498693
4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]-N-[4-[4-(4-cyanophenyl)phenyl]phenyl]anilino]phenyl]phenyl]benzonitrile
CID 122213213
4-(4-ethynylphenyl)-N,N-diphenylaniline
CID 88906587
1-azido-4-(18F)fluorobenzene
CID 15186747
trisodium;4-[2-[4-[4-[2-(4-carboxylatophenyl)ethynyl]-N-[4-[2-(4-carboxylatophenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzoate
CID 11297174
N-[4-[4-(N-[4-[4-(4-ethynylphenyl)phenyl]phenyl]anilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-[4-(N-[4-[4-(4-ethynylphenyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 161124774
4-[2-[4-[4-[2-(4-formylphenyl)ethynyl]-N-[4-[2-(4-formylphenyl)ethynyl]phenyl]anilino]phenyl]ethynyl]benzaldehyde
CID 11399437
N-(4-methoxyphenyl)-N-[4-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethynyl]phenyl]-4-methylaniline
CID 18996688
N-(4-nitrosophenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 176915624
N-(4-azidophenyl)-N-ethyl-4,6-dimethylpyrimidin-2-amine
CID 151679394

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline?
The IUPAC name of 4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline (CID 89149692) is 4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline.
What is the SMILES notation for 4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline?
The canonical SMILES for 4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline is [N-]=[N+]=Nc1ccc(C#Cc2ccc(N(c3ccc(C#Cc4ccc(N=[N+]=[N-])cc4)cc3)c3ccc(-c4ccc(N=[N+]=[N-])cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline?
The InChIKey is OXJGXSFIFWKLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N10/c41-47-44-35-17-5-29(6-18-35)1-3-31-9-23-38(24-10-31)50(40-27-15-34(16-28-40)33-13-21-37(22-14-33)46-49-43)39-25-11-32(12-26-39)4-2-30-7-19-36(20-8-30)45-48-42/h5-28H.
What are the key properties of 4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline?
4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline has a molecular weight of 644.70 g/mol, XLogP of 12.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-azidophenyl)ethynyl]-N-[4-[2-(4-azidophenyl)ethynyl]phenyl]-N-[4-(4-azidophenyl)phenyl]aniline is sourced from PubChem (CID 89149692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).