2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine

C52H44N8 — CID 118530720

IUPAC2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine
SMILESCC(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(N)c(/N=N/c3ccccc3)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1
InChIInChI=1S/C52H44N8/c1-37(2)36-58-56-51-47(38-28-32-45(33-29-38)59(41-20-10-4-11-21-41)42-22-12-5-13-23-42)49(53)50(55-54-40-18-8-3-9-19-40)48(52(51)57-58)39-30-34-46(35-31-39)60(43-24-14-6-15-25-43)44-26-16-7-17-27-44/h3-35,37H,36,53H2,1-2H3/b55-54+
InChIKeyWGAUBTYFGJAXHC-SBZZGWGOSA-N
MW780.98 g/mol
LogP14.36
Rot. Bonds12

About 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine

2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine (PubChem CID 118530720) has the molecular formula C52H44N8 and a molecular weight of 780.98 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine.

Molecular Properties

Compound Name2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine
PubChem CID118530720
Molecular FormulaC52H44N8
Molecular Weight780.98 g/mol
Exact Mass780.37
IUPAC Name2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine
SMILESCC(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(N)c(/N=N/c3ccccc3)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1
InChIInChI=1S/C52H44N8/c1-37(2)36-58-56-51-47(38-28-32-45(33-29-38)59(41-20-10-4-11-21-41)42-22-12-5-13-23-42)49(53)50(55-54-40-18-8-3-9-19-40)48(52(51)57-58)39-30-34-46(35-31-39)60(43-24-14-6-15-25-43)44-26-16-7-17-27-44/h3-35,37H,36,53H2,1-2H3/b55-54+
InChIKeyWGAUBTYFGJAXHC-SBZZGWGOSA-N
XLogP14.36
TPSA87.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.98
LogP ≤ 514.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline
CID 134292107
2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine
CID 118530732
4,7-bis[4-[4-(2-methylhexan-2-yl)-N-[4-(2-methylhexan-2-yl)phenyl]anilino]phenyl]-2-(2-methylpropyl)-6-thionitrosobenzotriazol-5-amine
CID 134292115
2-(2-methylpropyl)-4,7-bis[4-[N-(2-methylpropyl)anilino]phenyl]benzotriazole-5,6-diamine;N-(2-methylpropyl)-4-[2-(2-methylpropyl)-7-[4-[N-(2-methylpropyl)anilino]phenyl]-5,6-dinitrobenzotriazol-4-yl]-N-phenylaniline
CID 158658147
4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-(N-phenylanilino)phenyl]-5,6-dihydrotriazolo[4,5-f]benzotriazol-6-ium-7-id-4-yl]-N,N-diphenylaniline
CID 163415718
8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine
CID 90278080
4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine
CID 134292217
4-[6-(2-butoxyethyl)-2-(2-methylpropyl)-8-[4-[N-(2-methylpropyl)anilino]phenyl]-5H-triazolo[4,5-f]benzotriazol-7-id-4-yl]-N-(2-methylpropyl)-N-phenylaniline
CID 163912349
1-(N-ethyl-4-phenyldiazenylanilino)ethanol
CID 23460666
3-methyl-4-phenyldiazenyl-1-propan-2-ylpyrazol-5-amine
CID 137207496
4-[2,6-bis(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
CID 140829073
N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 143515973

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine?
The IUPAC name of 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine (CID 118530720) is 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine.
What is the SMILES notation for 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine?
The canonical SMILES for 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine is CC(C)Cn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(N)c(/N=N/c3ccccc3)c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1.
What is the InChIKey of 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine?
The InChIKey is WGAUBTYFGJAXHC-SBZZGWGOSA-N. The full InChI is InChI=1S/C52H44N8/c1-37(2)36-58-56-51-47(38-28-32-45(33-29-38)59(41-20-10-4-11-21-41)42-22-12-5-13-23-42)49(53)50(55-54-40-18-8-3-9-19-40)48(52(51)57-58)39-30-34-46(35-31-39)60(43-24-14-6-15-25-43)44-26-16-7-17-27-44/h3-35,37H,36,53H2,1-2H3/b55-54+.
What are the key properties of 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine?
2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine has a molecular weight of 780.98 g/mol, XLogP of 14.36, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine is sourced from PubChem (CID 118530720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).