4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline

C96H105N7S9 — CID 172907195

About 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline

4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline (PubChem CID 172907195) has the molecular formula C96H105N7S9 and a molecular weight of 1645.55 g/mol. Its IUPAC name is 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline
• PubChem CID: 172907195
• Molecular Formula: C96H105N7S9
• Molecular Weight: 1645.55 g/mol
• Exact Mass: 1643.59
• IUPAC Name: 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline
• SMILES: CCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(N(c5ccc(-c6sc(-c7ccc(-c8cc(CCCCCC)cs8)c8nsnc78)cc6CCCCCC)cc5)c5ccc(-c6sc(-c7ccc(-c8cc(CCCCCC)cs8)c8nsnc78)cc6CCCCCC)cc5)cc4)s3)c3nsnc23)c1
• InChI: InChI=1S/C96H105N7S9/c1-7-13-19-25-31-64-55-82(104-61-64)76-49-52-79(91-88(76)97-110-100-91)85-58-70(34-28-22-16-10-4)94(107-85)67-37-43-73(44-38-67)103(74-45-39-68(40-46-74)95-71(35-29-23-17-11-5)59-86(108-95)80-53-50-77(89-92(80)101-111-98-89)83-56-65(62-105-83)32-26-20-14-8-2)75-47-41-69(42-48-75)96-72(36-30-24-18-12-6)60-87(109-96)81-54-51-78(90-93(81)102-112-99-90)84-57-66(63-106-84)33-27-21-15-9-3/h37-63H,7-36H2,1-6H3
• InChIKey: WHVWFNBGIPRGDI-UHFFFAOYSA-N
• XLogP: 33.28
• TPSA: 80.58 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1645.55
LogP ≤ 5	33.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline?

The IUPAC name of 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline (CID 172907195) is 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline.

What is the SMILES notation for 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline?

The canonical SMILES for 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline is CCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)c(-c4ccc(N(c5ccc(-c6sc(-c7ccc(-c8cc(CCCCCC)cs8)c8nsnc78)cc6CCCCCC)cc5)c5ccc(-c6sc(-c7ccc(-c8cc(CCCCCC)cs8)c8nsnc78)cc6CCCCCC)cc5)cc4)s3)c3nsnc23)c1.

What is the InChIKey of 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline?

The InChIKey is WHVWFNBGIPRGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H105N7S9/c1-7-13-19-25-31-64-55-82(104-61-64)76-49-52-79(91-88(76)97-110-100-91)85-58-70(34-28-22-16-10-4)94(107-85)67-37-43-73(44-38-67)103(74-45-39-68(40-46-74)95-71(35-29-23-17-11-5)59-86(108-95)80-53-50-77(89-92(80)101-111-98-89)83-56-65(62-105-83)32-26-20-14-8-2)75-47-41-69(42-48-75)96-72(36-30-24-18-12-6)60-87(109-96)81-54-51-78(90-93(81)102-112-99-90)84-57-66(63-106-84)33-27-21-15-9-3/h37-63H,7-36H2,1-6H3.

What are the key properties of 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline?

4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline has a molecular weight of 1645.55 g/mol, XLogP of 33.28, 42 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-N,N-bis[4-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]aniline is sourced from PubChem (CID 172907195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).