9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole

C42H45NS4 — CID 59403655

About 9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole

9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole (PubChem CID 59403655) has the molecular formula C42H45NS4 and a molecular weight of 692.10 g/mol. Its IUPAC name is 9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
• PubChem CID: 59403655
• Molecular Formula: C42H45NS4
• Molecular Weight: 692.10 g/mol
• Exact Mass: 691.24
• IUPAC Name: 9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
• SMILES: CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(-c4ccc5c(c4)c4ccccc4n5CC)cc3CCCCCC)s2)s1
• InChI: InChI=1S/C42H45NS4/c1-4-7-9-11-15-29-25-26-44-41(29)38-23-21-36(45-38)37-22-24-39(46-37)42-31(16-12-10-8-5-2)28-40(47-42)30-19-20-35-33(27-30)32-17-13-14-18-34(32)43(35)6-3/h13-14,17-28H,4-12,15-16H2,1-3H3
• InChIKey: LQQMHUDUSXZUQM-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 4.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.10
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?

The IUPAC name of 9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole (CID 59403655) is 9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole.

What is the SMILES notation for 9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?

The canonical SMILES for 9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole is CCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(-c4ccc5c(c4)c4ccccc4n5CC)cc3CCCCCC)s2)s1.

What is the InChIKey of 9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?

The InChIKey is LQQMHUDUSXZUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45NS4/c1-4-7-9-11-15-29-25-26-44-41(29)38-23-21-36(45-38)37-22-24-39(46-37)42-31(16-12-10-8-5-2)28-40(47-42)30-19-20-35-33(27-30)32-17-13-14-18-34(32)43(35)6-3/h13-14,17-28H,4-12,15-16H2,1-3H3.

What are the key properties of 9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?

9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole has a molecular weight of 692.10 g/mol, XLogP of 14.97, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole is sourced from PubChem (CID 59403655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).