9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole

C78H93NS8 — CID 59288572

About 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole

9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole (PubChem CID 59288572) has the molecular formula C78H93NS8 and a molecular weight of 1301.14 g/mol. Its IUPAC name is 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
• PubChem CID: 59288572
• Molecular Formula: C78H93NS8
• Molecular Weight: 1301.14 g/mol
• Exact Mass: 1299.51
• IUPAC Name: 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
• SMILES: CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(-c4ccc5c(c4)c4cc(-c6cc(CCCCCCCC)c(-c7ccc(-c8ccc(-c9sccc9CCCCCCCC)s8)s7)s6)ccc4n5CC)cc3CCCCCCCC)s2)s1
• InChI: InChI=1S/C78H93NS8/c1-6-11-15-19-23-27-31-55-47-49-80-75(55)69-43-39-65(82-69)67-41-45-71(84-67)77-59(33-29-25-21-17-13-8-3)53-73(86-77)57-35-37-63-61(51-57)62-52-58(36-38-64(62)79(63)10-5)74-54-60(34-30-26-22-18-14-9-4)78(87-74)72-46-42-68(85-72)66-40-44-70(83-66)76-56(48-50-81-76)32-28-24-20-16-12-7-2/h35-54H,6-34H2,1-5H3
• InChIKey: RWVAWMYRYLTAQH-UHFFFAOYSA-N
• XLogP: 29.25
• TPSA: 4.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1301.14
LogP ≤ 5	29.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?

The IUPAC name of 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole (CID 59288572) is 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole.

What is the SMILES notation for 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?

The canonical SMILES for 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole is CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(-c4ccc5c(c4)c4cc(-c6cc(CCCCCCCC)c(-c7ccc(-c8ccc(-c9sccc9CCCCCCCC)s8)s7)s6)ccc4n5CC)cc3CCCCCCCC)s2)s1.

What is the InChIKey of 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?

The InChIKey is RWVAWMYRYLTAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H93NS8/c1-6-11-15-19-23-27-31-55-47-49-80-75(55)69-43-39-65(82-69)67-41-45-71(84-67)77-59(33-29-25-21-17-13-8-3)53-73(86-77)57-35-37-63-61(51-57)62-52-58(36-38-64(62)79(63)10-5)74-54-60(34-30-26-22-18-14-9-4)78(87-74)72-46-42-68(85-72)66-40-44-70(83-66)76-56(48-50-81-76)32-28-24-20-16-12-7-2/h35-54H,6-34H2,1-5H3.

What are the key properties of 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?

9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole has a molecular weight of 1301.14 g/mol, XLogP of 29.25, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole is sourced from PubChem (CID 59288572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).