N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine

C57H63N7S — CID 137283485

IUPACN-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine
SMILESCCCCC(CC)n1nnc2c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c(NS)c(N)c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c21
InChIInChI=1S/C57H63N7S/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/h12-17,19-38,43,60,65H,9-11,18,58H2,1-8H3
InChIKeyKCOPGGXGKQBWLG-UHFFFAOYSA-N
MW878.25 g/mol
LogP16.28
Rot. Bonds14

About N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine

N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine (PubChem CID 137283485) has the molecular formula C57H63N7S and a molecular weight of 878.25 g/mol. Its IUPAC name is N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine.

Molecular Properties

Compound NameN-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine
PubChem CID137283485
Molecular FormulaC57H63N7S
Molecular Weight878.25 g/mol
Exact Mass877.49
IUPAC NameN-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine
SMILESCCCCC(CC)n1nnc2c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c(NS)c(N)c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c21
InChIInChI=1S/C57H63N7S/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/h12-17,19-38,43,60,65H,9-11,18,58H2,1-8H3
InChIKeyKCOPGGXGKQBWLG-UHFFFAOYSA-N
XLogP16.28
TPSA75.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.25
LogP ≤ 516.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-3-heptan-3-yl-6-thionitrosobenzotriazol-5-amine
CID 134292217
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
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
4-[10-(2,2-dimethylpropyl)-5-[4-[2-(2,2-dimethylpropyl)-4,8-bis[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-7-yl]butyl]-7-[4-(N-phenylanilino)phenyl]-9,10,11-triaza-5-azonia-4-azanidatricyclo[6.3.0.03,6]undeca-1(11),2,6,8-tetraen-2-yl]-N,N-diphenylaniline
CID 123149998
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-[6-(2-butoxyethyl)-8-[4-(N-phenylanilino)phenyl]-11λ3-ioda-12-thia-4,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7,10-pentaen-2-yl]-N,N-diphenylaniline
CID 144663946
4-[3-(4-tert-butylphenyl)-5-(4-phenylphenyl)pyrazol-1-yl]-N,N-diphenylaniline
CID 59499889
4-[7-benzyl-8-[4-(N-phenylanilino)phenyl]-1,3-dihydrotriazolo[4,5-f][2,1,3]benzothiadiazol-4-yl]-N,N-diphenylaniline
CID 136509643

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine?
The IUPAC name of N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine (CID 137283485) is N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine.
What is the SMILES notation for N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine?
The canonical SMILES for N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine is CCCCC(CC)n1nnc2c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c(NS)c(N)c(-c3ccc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)c21.
What is the InChIKey of N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine?
The InChIKey is KCOPGGXGKQBWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63N7S/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/h12-17,19-38,43,60,65H,9-11,18,58H2,1-8H3.
What are the key properties of N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine?
N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine has a molecular weight of 878.25 g/mol, XLogP of 16.28, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-4,7-bis[4-(N-(4-tert-butylphenyl)anilino)phenyl]-1-heptan-3-ylbenzotriazol-5-yl]thiohydroxylamine is sourced from PubChem (CID 137283485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).