4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine

C74H96N6O4S — CID 176550817

IUPAC4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(-c3c(N)c(N)c(-c4ccc(N(c5ccc(OCCCCCCCC)cc5)c5ccc(OCCCCCCCC)cc5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C74H96N6O4S/c1-5-9-13-17-21-25-53-81-65-45-37-61(38-46-65)79(62-39-47-66(48-40-62)82-54-26-22-18-14-10-6-2)59-33-29-57(30-34-59)69-71(75)72(76)70(74-73(69)77-85-78-74)58-31-35-60(36-32-58)80(63-41-49-67(50-42-63)83-55-27-23-19-15-11-7-3)64-43-51-68(52-44-64)84-56-28-24-20-16-12-8-4/h29-52H,5-28,53-56,75-76H2,1-4H3
InChIKeyVWNXSZGPLRVVKO-UHFFFAOYSA-N
MW1165.69 g/mol
LogP22.09
Rot. Bonds40

About 4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine

4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine (PubChem CID 176550817) has the molecular formula C74H96N6O4S and a molecular weight of 1165.69 g/mol. Its IUPAC name is 4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine.

Molecular Properties

Compound Name4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
PubChem CID176550817
Molecular FormulaC74H96N6O4S
Molecular Weight1165.69 g/mol
Exact Mass1164.72
IUPAC Name4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
SMILESCCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(-c3c(N)c(N)c(-c4ccc(N(c5ccc(OCCCCCCCC)cc5)c5ccc(OCCCCCCCC)cc5)cc4)c4nsnc34)cc2)cc1
InChIInChI=1S/C74H96N6O4S/c1-5-9-13-17-21-25-53-81-65-45-37-61(38-46-65)79(62-39-47-66(48-40-62)82-54-26-22-18-14-10-6-2)59-33-29-57(30-34-59)69-71(75)72(76)70(74-73(69)77-85-78-74)58-31-35-60(36-32-58)80(63-41-49-67(50-42-63)83-55-27-23-19-15-11-7-3)64-43-51-68(52-44-64)84-56-28-24-20-16-12-8-4/h29-52H,5-28,53-56,75-76H2,1-4H3
InChIKeyVWNXSZGPLRVVKO-UHFFFAOYSA-N
XLogP22.09
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.69
LogP ≤ 522.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine with MolForge

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Related Compounds

4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
4-methoxy-N-(4-methoxyphenyl)-N-(4-octadecoxyphenyl)aniline
CID 139670157
2-[[4-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]methylidene]propanedinitrile
CID 132849872
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132500797
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
4-hexoxy-N,N-dimethylaniline
CID 19782341
4-hexoxy-N-(4-hexoxyphenyl)-N-phenylaniline;yttrium
CID 140583361
4-butoxy-N-[4-[4-[4-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenoxy]phenoxy]phenoxy]phenyl]-N-(4-butoxyphenyl)aniline
CID 139670251

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine?
The IUPAC name of 4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine (CID 176550817) is 4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine.
What is the SMILES notation for 4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine?
The canonical SMILES for 4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine is CCCCCCCCOc1ccc(N(c2ccc(OCCCCCCCC)cc2)c2ccc(-c3c(N)c(N)c(-c4ccc(N(c5ccc(OCCCCCCCC)cc5)c5ccc(OCCCCCCCC)cc5)cc4)c4nsnc34)cc2)cc1.
What is the InChIKey of 4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine?
The InChIKey is VWNXSZGPLRVVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H96N6O4S/c1-5-9-13-17-21-25-53-81-65-45-37-61(38-46-65)79(62-39-47-66(48-40-62)82-54-26-22-18-14-10-6-2)59-33-29-57(30-34-59)69-71(75)72(76)70(74-73(69)77-85-78-74)58-31-35-60(36-32-58)80(63-41-49-67(50-42-63)83-55-27-23-19-15-11-7-3)64-43-51-68(52-44-64)84-56-28-24-20-16-12-8-4/h29-52H,5-28,53-56,75-76H2,1-4H3.
What are the key properties of 4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine?
4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine has a molecular weight of 1165.69 g/mol, XLogP of 22.09, 40 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine is sourced from PubChem (CID 176550817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).