N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline

C32H33N3S — CID 102592010

IUPACN-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline
SMILESCCCCCCCCc1ccc(N(c2ccccc2)c2ccc(-c3cccc4nsnc34)cc2)cc1
InChIInChI=1S/C32H33N3S/c1-2-3-4-5-6-8-12-25-17-21-28(22-18-25)35(27-13-9-7-10-14-27)29-23-19-26(20-24-29)30-15-11-16-31-32(30)34-36-33-31/h7,9-11,13-24H,2-6,8,12H2,1H3
InChIKeyFCTBQHFEJIOYBX-UHFFFAOYSA-N
MW491.70 g/mol
LogP9.73
Rot. Bonds11

About N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline

N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline (PubChem CID 102592010) has the molecular formula C32H33N3S and a molecular weight of 491.70 g/mol. Its IUPAC name is N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline.

Molecular Properties

Compound NameN-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline
PubChem CID102592010
Molecular FormulaC32H33N3S
Molecular Weight491.70 g/mol
Exact Mass491.24
IUPAC NameN-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline
SMILESCCCCCCCCc1ccc(N(c2ccccc2)c2ccc(-c3cccc4nsnc34)cc2)cc1
InChIInChI=1S/C32H33N3S/c1-2-3-4-5-6-8-12-25-17-21-28(22-18-25)35(27-13-9-7-10-14-27)29-23-19-26(20-24-29)30-15-11-16-31-32(30)34-36-33-31/h7,9-11,13-24H,2-6,8,12H2,1H3
InChIKeyFCTBQHFEJIOYBX-UHFFFAOYSA-N
XLogP9.73
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline 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-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
CID 134572448
N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
1-pentadecyl-4-phenylbenzene
CID 57166115
9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 118901482
4-[4-[4-[9-(4-octylphenyl)fluoren-9-yl]-N-[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]anilino]phenyl]-N,N-bis[4-[9-(4-octylphenyl)fluoren-9-yl]phenyl]aniline
CID 141098766

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline?
The IUPAC name of N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline (CID 102592010) is N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline.
What is the SMILES notation for N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline?
The canonical SMILES for N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline is CCCCCCCCc1ccc(N(c2ccccc2)c2ccc(-c3cccc4nsnc34)cc2)cc1.
What is the InChIKey of N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline?
The InChIKey is FCTBQHFEJIOYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3S/c1-2-3-4-5-6-8-12-25-17-21-28(22-18-25)35(27-13-9-7-10-14-27)29-23-19-26(20-24-29)30-15-11-16-31-32(30)34-36-33-31/h7,9-11,13-24H,2-6,8,12H2,1H3.
What are the key properties of N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline?
N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline has a molecular weight of 491.70 g/mol, XLogP of 9.73, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline is sourced from PubChem (CID 102592010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).