5,6-difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

C60H81F2N3OS3 — CID 122217082

About 5,6-difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole

5,6-difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 122217082) has the molecular formula C60H81F2N3OS3 and a molecular weight of 994.52 g/mol. Its IUPAC name is 5,6-difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5,6-difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
• PubChem CID: 122217082
• Molecular Formula: C60H81F2N3OS3
• Molecular Weight: 994.52 g/mol
• Exact Mass: 993.55
• IUPAC Name: 5,6-difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCC(CCCCCCCC)Oc1cccc2c1c1ccc(-c3ccc(-c4c(F)c(F)c(-c5cccs5)c5nsnc45)s3)cc1n2C(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C60H81F2N3OS3/c1-5-9-13-17-21-25-31-45(32-26-22-18-14-10-6-2)65-48-35-29-36-50(66-46(33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4)54(48)47-39-38-44(43-49(47)65)51-40-41-53(68-51)56-58(62)57(61)55(52-37-30-42-67-52)59-60(56)64-69-63-59/h29-30,35-43,45-46H,5-28,31-34H2,1-4H3
• InChIKey: WZXROOTVNMFMQR-UHFFFAOYSA-N
• XLogP: 21.49
• TPSA: 39.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.52
LogP ≤ 5	21.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5,6-difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (CID 122217082) is 5,6-difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

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

The canonical SMILES for 5,6-difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCCCC)Oc1cccc2c1c1ccc(-c3ccc(-c4c(F)c(F)c(-c5cccs5)c5nsnc45)s3)cc1n2C(CCCCCCCC)CCCCCCCC.

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

The InChIKey is WZXROOTVNMFMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H81F2N3OS3/c1-5-9-13-17-21-25-31-45(32-26-22-18-14-10-6-2)65-48-35-29-36-50(66-46(33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4)54(48)47-39-38-44(43-49(47)65)51-40-41-53(68-51)56-58(62)57(61)55(52-37-30-42-67-52)59-60(56)64-69-63-59/h29-30,35-43,45-46H,5-28,31-34H2,1-4H3.

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

5,6-difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 994.52 g/mol, XLogP of 21.49, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-4-[5-(9-heptadecan-9-yl-5-heptadecan-9-yloxycarbazol-2-yl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 122217082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).