3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole

C37H41NO2S3 — CID 169016934

About 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole

3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole (PubChem CID 169016934) has the molecular formula C37H41NO2S3 and a molecular weight of 627.94 g/mol. Its IUPAC name is 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole.

Molecular Properties

• Compound Name: 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole
• PubChem CID: 169016934
• Molecular Formula: C37H41NO2S3
• Molecular Weight: 627.94 g/mol
• Exact Mass: 627.23
• IUPAC Name: 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole
• SMILES: COCCOCCn1c2ccc(C)cc2c2cc(-c3sc(-c4sc(-c5sc(C)c(C)c5C)c(C)c4C)c(C)c3C)ccc21
• InChI: InChI=1S/C37H41NO2S3/c1-20-10-12-31-29(18-20)30-19-28(11-13-32(30)38(31)14-15-40-17-16-39-9)33-23(4)24(5)36(42-33)37-26(7)25(6)35(43-37)34-22(3)21(2)27(8)41-34/h10-13,18-19H,14-17H2,1-9H3
• InChIKey: XSMIYLMEVQPXLR-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 23.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.94
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole?

The IUPAC name of 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole (CID 169016934) is 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole.

What is the SMILES notation for 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole?

The canonical SMILES for 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole is COCCOCCn1c2ccc(C)cc2c2cc(-c3sc(-c4sc(-c5sc(C)c(C)c5C)c(C)c4C)c(C)c3C)ccc21.

What is the InChIKey of 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole?

The InChIKey is XSMIYLMEVQPXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO2S3/c1-20-10-12-31-29(18-20)30-19-28(11-13-32(30)38(31)14-15-40-17-16-39-9)33-23(4)24(5)36(42-33)37-26(7)25(6)35(43-37)34-22(3)21(2)27(8)41-34/h10-13,18-19H,14-17H2,1-9H3.

What are the key properties of 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole?

3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole has a molecular weight of 627.94 g/mol, XLogP of 11.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-3,4-dimethylthiophen-2-yl]-9-[2-(2-methoxyethoxy)ethyl]-6-methylcarbazole is sourced from PubChem (CID 169016934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).