5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine

C50H46F2N6O4S3 — CID 177461712

IUPAC5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine
SMILESCCCCCCc1cc(-c2c(F)c(F)c(-c3cc(CCCCCC)c(N(c4ccccc4)c4ccc([N+](=O)[O-])cc4)s3)c3nsnc23)sc1N(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C50H46F2N6O4S3/c1-3-5-7-11-17-33-31-41(63-49(33)55(35-19-13-9-14-20-35)37-23-27-39(28-24-37)57(59)60)43-45(51)46(52)44(48-47(43)53-65-54-48)42-32-34(18-12-8-6-4-2)50(64-42)56(36-21-15-10-16-22-36)38-25-29-40(30-26-38)58(61)62/h9-10,13-16,19-32H,3-8,11-12,17-18H2,1-2H3
InChIKeyZZARGLCCAPEZPF-UHFFFAOYSA-N
MW929.15 g/mol
LogP16.43
Rot. Bonds20

About 5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine

5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine (PubChem CID 177461712) has the molecular formula C50H46F2N6O4S3 and a molecular weight of 929.15 g/mol. Its IUPAC name is 5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine.

Molecular Properties

Compound Name5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine
PubChem CID177461712
Molecular FormulaC50H46F2N6O4S3
Molecular Weight929.15 g/mol
Exact Mass928.27
IUPAC Name5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine
SMILESCCCCCCc1cc(-c2c(F)c(F)c(-c3cc(CCCCCC)c(N(c4ccccc4)c4ccc([N+](=O)[O-])cc4)s3)c3nsnc23)sc1N(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C50H46F2N6O4S3/c1-3-5-7-11-17-33-31-41(63-49(33)55(35-19-13-9-14-20-35)37-23-27-39(28-24-37)57(59)60)43-45(51)46(52)44(48-47(43)53-65-54-48)42-32-34(18-12-8-6-4-2)50(64-42)56(36-21-15-10-16-22-36)38-25-29-40(30-26-38)58(61)62/h9-10,13-16,19-32H,3-8,11-12,17-18H2,1-2H3
InChIKeyZZARGLCCAPEZPF-UHFFFAOYSA-N
XLogP16.43
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.15
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88879922
N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
CID 177492463
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
N-(4-nitrophenyl)-4-[2-[4-[2-[4-(N-(4-nitrophenyl)anilino)phenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N-phenylaniline
CID 132521798
4-[5-(5-tert-butylthiophen-2-yl)-4-(2-decyldodecyl)thiophen-2-yl]-7-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 167089214
7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 166957090
1-hexyl-4-nitro-2-(trifluoromethyl)benzene
CID 70791586
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
5-[4-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-3-hexylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-hexylthiophene-2-carbaldehyde
CID 141341869
4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 132556741
4-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 177422709
N-butyl-3-nitro-N-(2-phenylethyl)aniline
CID 5152973

Frequently Asked Questions

What is the IUPAC name of 5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine?
The IUPAC name of 5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine (CID 177461712) is 5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine.
What is the SMILES notation for 5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine?
The canonical SMILES for 5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine is CCCCCCc1cc(-c2c(F)c(F)c(-c3cc(CCCCCC)c(N(c4ccccc4)c4ccc([N+](=O)[O-])cc4)s3)c3nsnc23)sc1N(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine?
The InChIKey is ZZARGLCCAPEZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46F2N6O4S3/c1-3-5-7-11-17-33-31-41(63-49(33)55(35-19-13-9-14-20-35)37-23-27-39(28-24-37)57(59)60)43-45(51)46(52)44(48-47(43)53-65-54-48)42-32-34(18-12-8-6-4-2)50(64-42)56(36-21-15-10-16-22-36)38-25-29-40(30-26-38)58(61)62/h9-10,13-16,19-32H,3-8,11-12,17-18H2,1-2H3.
What are the key properties of 5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine?
5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine has a molecular weight of 929.15 g/mol, XLogP of 16.43, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5,6-difluoro-4-[4-hexyl-5-(N-(4-nitrophenyl)anilino)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-hexyl-N-(4-nitrophenyl)-N-phenylthiophen-2-amine is sourced from PubChem (CID 177461712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).