4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C88H100N6S6 — CID 89402888

About 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 89402888) has the molecular formula C88H100N6S6 and a molecular weight of 1434.21 g/mol. Its IUPAC name is 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
• PubChem CID: 89402888
• Molecular Formula: C88H100N6S6
• Molecular Weight: 1434.21 g/mol
• Exact Mass: 1432.63
• IUPAC Name: 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCC(CCCCCCCC)n1c2ccc(C)cc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c8ccc(-c9ccc(-c%10ccc(-c%11ccc(C)s%11)c%11nsnc%10%11)s9)cc8n(C(CCCCCCCC)CCCCCCCC)c7c6)s5)c5nsnc45)s3)ccc21
• InChI: InChI=1S/C88H100N6S6/c1-7-11-15-19-23-27-31-64(32-28-24-20-16-12-8-2)93-74-46-35-59(5)55-72(74)73-56-61(39-47-75(73)93)78-49-52-82(96-78)70-44-45-71(88-87(70)91-100-92-88)84-54-51-80(98-84)63-38-41-67-66-40-37-62(79-50-53-83(97-79)69-43-42-68(81-48-36-60(6)95-81)85-86(69)90-99-89-85)57-76(66)94(77(67)58-63)65(33-29-25-21-17-13-9-3)34-30-26-22-18-14-10-4/h35-58,64-65H,7-34H2,1-6H3
• InChIKey: ZHXDJXQUWMDHSV-UHFFFAOYSA-N
• XLogP: 30.53
• TPSA: 61.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1434.21
LogP ≤ 5	30.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The IUPAC name of 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 89402888) is 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCCCC)n1c2ccc(C)cc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c8ccc(-c9ccc(-c%10ccc(-c%11ccc(C)s%11)c%11nsnc%10%11)s9)cc8n(C(CCCCCCCC)CCCCCCCC)c7c6)s5)c5nsnc45)s3)ccc21.

What is the InChIKey of 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The InChIKey is ZHXDJXQUWMDHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H100N6S6/c1-7-11-15-19-23-27-31-64(32-28-24-20-16-12-8-2)93-74-46-35-59(5)55-72(74)73-56-61(39-47-75(73)93)78-49-52-82(96-78)70-44-45-71(88-87(70)91-100-92-88)84-54-51-80(98-84)63-38-41-67-66-40-37-62(79-50-53-83(97-79)69-43-42-68(81-48-36-60(6)95-81)85-86(69)90-99-89-85)57-76(66)94(77(67)58-63)65(33-29-25-21-17-13-9-3)34-30-26-22-18-14-10-4/h35-58,64-65H,7-34H2,1-6H3.

What are the key properties of 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1434.21 g/mol, XLogP of 30.53, 37 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[9-heptadecan-9-yl-7-[5-[7-[5-(9-heptadecan-9-yl-6-methylcarbazol-3-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]carbazol-2-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 89402888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).