4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

C99H105N9S9 — CID 132579161

About 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 132579161) has the molecular formula C99H105N9S9 and a molecular weight of 1709.59 g/mol. Its IUPAC name is 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
• PubChem CID: 132579161
• Molecular Formula: C99H105N9S9
• Molecular Weight: 1709.59 g/mol
• Exact Mass: 1707.60
• IUPAC Name: 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
• SMILES: CCCCCCc1ccsc1-c1ccc(-c2sc(-c3ccc(-c4nc(-c5ccc(-c6cc(CCCCCC)c(-c7ccc(-c8sccc8CCCCCC)c8nsnc78)s6)cc5)nc(-c5ccc(-c6cc(CCCCCC)c(-c7ccc(-c8sccc8CCCCCC)c8nsnc78)s6)cc5)n4)cc3)cc2CCCCCC)c2nsnc12
• InChI: InChI=1S/C99H105N9S9/c1-7-13-19-25-31-67-55-58-109-91(67)76-49-52-79(88-85(76)103-115-106-88)94-73(34-28-22-16-10-4)61-82(112-94)64-37-43-70(44-38-64)97-100-98(71-45-39-65(40-46-71)83-62-74(35-29-23-17-11-5)95(113-83)80-53-50-77(86-89(80)107-116-104-86)92-68(56-59-110-92)32-26-20-14-8-2)102-99(101-97)72-47-41-66(42-48-72)84-63-75(36-30-24-18-12-6)96(114-84)81-54-51-78(87-90(81)108-117-105-87)93-69(57-60-111-93)33-27-21-15-9-3/h37-63H,7-36H2,1-6H3
• InChIKey: QEWSLTYCABKWSM-UHFFFAOYSA-N
• XLogP: 33.00
• TPSA: 116.01 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.59
LogP ≤ 5	33.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?

The IUPAC name of 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 132579161) is 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCc1ccsc1-c1ccc(-c2sc(-c3ccc(-c4nc(-c5ccc(-c6cc(CCCCCC)c(-c7ccc(-c8sccc8CCCCCC)c8nsnc78)s6)cc5)nc(-c5ccc(-c6cc(CCCCCC)c(-c7ccc(-c8sccc8CCCCCC)c8nsnc78)s6)cc5)n4)cc3)cc2CCCCCC)c2nsnc12.

What is the InChIKey of 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?

The InChIKey is QEWSLTYCABKWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H105N9S9/c1-7-13-19-25-31-67-55-58-109-91(67)76-49-52-79(88-85(76)103-115-106-88)94-73(34-28-22-16-10-4)61-82(112-94)64-37-43-70(44-38-64)97-100-98(71-45-39-65(40-46-71)83-62-74(35-29-23-17-11-5)95(113-83)80-53-50-77(86-89(80)107-116-104-86)92-68(56-59-110-92)32-26-20-14-8-2)102-99(101-97)72-47-41-66(42-48-72)84-63-75(36-30-24-18-12-6)96(114-84)81-54-51-78(87-90(81)108-117-105-87)93-69(57-60-111-93)33-27-21-15-9-3/h37-63H,7-36H2,1-6H3.

What are the key properties of 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?

4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1709.59 g/mol, XLogP of 33.00, 42 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 132579161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).