4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine

C57H61N7S — CID 134292217

IUPAC4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine
SMILESCCCCC(CC)n1nnc2c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c(N=S)c(N)c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c21
InChIInChI=1S/C57H61N7S/c1-9-11-18-43(10-2)64-55-50(39-23-31-46(32-24-39)62(44-19-14-12-15-20-44)48-35-27-41(28-36-48)56(3,4)5)52(58)53(60-65)51(54(55)59-61-64)40-25-33-47(34-26-40)63(45-21-16-13-17-22-45)49-37-29-42(30-38-49)57(6,7)8/h12-17,19-38,43H,9-11,18,58H2,1-8H3
InChIKeyWBGWFRGQDMXKAI-UHFFFAOYSA-N
MW876.23 g/mol
LogP16.39
Rot. Bonds14

About 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine

4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine (PubChem CID 134292217) has the molecular formula C57H61N7S and a molecular weight of 876.23 g/mol. Its IUPAC name is 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine.

Molecular Properties

Compound Name4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine
PubChem CID134292217
Molecular FormulaC57H61N7S
Molecular Weight876.23 g/mol
Exact Mass875.47
IUPAC Name4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine
SMILESCCCCC(CC)n1nnc2c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c(N=S)c(N)c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c21
InChIInChI=1S/C57H61N7S/c1-9-11-18-43(10-2)64-55-50(39-23-31-46(32-24-39)62(44-19-14-12-15-20-44)48-35-27-41(28-36-48)56(3,4)5)52(58)53(60-65)51(54(55)59-61-64)40-25-33-47(34-26-40)63(45-21-16-13-17-22-45)49-37-29-42(30-38-49)57(6,7)8/h12-17,19-38,43H,9-11,18,58H2,1-8H3
InChIKeyWBGWFRGQDMXKAI-UHFFFAOYSA-N
XLogP16.39
TPSA75.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.23
LogP ≤ 516.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine
CID 137283485
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
8,11-bis[4-(N-phenylanilino)phenyl]-9-thionitrosoacenaphthyleno[1,2-b]quinoxalin-10-amine
CID 90278080
4-N-[4-[10-(4-tert-butylphenyl)anthracen-9-yl]phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 59221775
4-tert-butyl-N,N-diphenylaniline
CID 11312667
2-(2-methylpropyl)-4,7-bis[4-(N-phenylanilino)phenyl]-6-phenyldiazenylbenzotriazol-5-amine
CID 118530720
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
3,4,5-tris(4-tert-butylphenyl)-2,6-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 122374370
4-[3-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]propyl]-N,N-diphenylaniline
CID 132849862
1-N,3-N-bis(4-tert-butylphenyl)-1-N,3-N,5-tris(4-phenylphenyl)benzene-1,3-diamine
CID 90097412
5-tert-butyl-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 156546852
4-[5,6-bis(methylideneamino)-2-(2-methylpropyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline
CID 134292107

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine?
The IUPAC name of 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine (CID 134292217) is 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine.
What is the SMILES notation for 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine?
The canonical SMILES for 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine is CCCCC(CC)n1nnc2c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c(N=S)c(N)c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c21.
What is the InChIKey of 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine?
The InChIKey is WBGWFRGQDMXKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61N7S/c1-9-11-18-43(10-2)64-55-50(39-23-31-46(32-24-39)62(44-19-14-12-15-20-44)48-35-27-41(28-36-48)56(3,4)5)52(58)53(60-65)51(54(55)59-61-64)40-25-33-47(34-26-40)63(45-21-16-13-17-22-45)49-37-29-42(30-38-49)57(6,7)8/h12-17,19-38,43H,9-11,18,58H2,1-8H3.
What are the key properties of 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine?
4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine has a molecular weight of 876.23 g/mol, XLogP of 16.39, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine is sourced from PubChem (CID 134292217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).