[4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene

C50H54N6O2S — CID 146454489

IUPAC[4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene
SMILESCCCCC(CC)COc1ccc(/N=N/c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc(OCC(CC)CCCC)c6ccccc56)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C50H54N6O2S/c1-5-9-13-35(7-3)33-57-42-27-25-41(26-28-42)52-51-39-21-17-37(18-22-39)43-29-30-44(50-49(43)55-59-56-50)38-19-23-40(24-20-38)53-54-47-31-32-48(46-16-12-11-15-45(46)47)58-34-36(8-4)14-10-6-2/h11-12,15-32,35-36H,5-10,13-14,33-34H2,1-4H3/b52-51+,54-53+
InChIKeyKLHYDSOYJNLAOB-FHBCWKJKSA-N
MW803.09 g/mol
LogP16.20
Rot. Bonds20

About [4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene

[4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene (PubChem CID 146454489) has the molecular formula C50H54N6O2S and a molecular weight of 803.09 g/mol. Its IUPAC name is [4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene.

Molecular Properties

Compound Name[4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene
PubChem CID146454489
Molecular FormulaC50H54N6O2S
Molecular Weight803.09 g/mol
Exact Mass802.40
IUPAC Name[4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene
SMILESCCCCC(CC)COc1ccc(/N=N/c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc(OCC(CC)CCCC)c6ccccc56)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C50H54N6O2S/c1-5-9-13-35(7-3)33-57-42-27-25-41(26-28-42)52-51-39-21-17-37(18-22-39)43-29-30-44(50-49(43)55-59-56-50)38-19-23-40(24-20-38)53-54-47-31-32-48(46-16-12-11-15-45(46)47)58-34-36(8-4)14-10-6-2/h11-12,15-32,35-36H,5-10,13-14,33-34H2,1-4H3/b52-51+,54-53+
InChIKeyKLHYDSOYJNLAOB-FHBCWKJKSA-N
XLogP16.20
TPSA93.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.09
LogP ≤ 516.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[4-[2-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]diazene
CID 175146078
4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
CID 139386504
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
CID 145096289
2,3-bis[4-(2-ethylhexoxy)phenyl]-5,7-dimethylthieno[3,4-b]pyrazine
CID 102046385
1-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]pyridin-4-one
CID 102504669
(4-butylphenyl)-[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl]diazene
CID 58556728
[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724
5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137127599
2-[4,6-bis(4-hexoxynaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 159852264
3,4-bis(2-ethylhexoxy)-2-[4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 175688777

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene?
The IUPAC name of [4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene (CID 146454489) is [4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene.
What is the SMILES notation for [4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene?
The canonical SMILES for [4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene is CCCCC(CC)COc1ccc(/N=N/c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc(OCC(CC)CCCC)c6ccccc56)cc4)c4nsnc34)cc2)cc1.
What is the InChIKey of [4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene?
The InChIKey is KLHYDSOYJNLAOB-FHBCWKJKSA-N. The full InChI is InChI=1S/C50H54N6O2S/c1-5-9-13-35(7-3)33-57-42-27-25-41(26-28-42)52-51-39-21-17-37(18-22-39)43-29-30-44(50-49(43)55-59-56-50)38-19-23-40(24-20-38)53-54-47-31-32-48(46-16-12-11-15-45(46)47)58-34-36(8-4)14-10-6-2/h11-12,15-32,35-36H,5-10,13-14,33-34H2,1-4H3/b52-51+,54-53+.
What are the key properties of [4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene?
[4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene has a molecular weight of 803.09 g/mol, XLogP of 16.20, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene is sourced from PubChem (CID 146454489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).