2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole

C61H67N3O2S2 — CID 58500512

About 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole

2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole (PubChem CID 58500512) has the molecular formula C61H67N3O2S2 and a molecular weight of 938.36 g/mol. Its IUPAC name is 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole.

Molecular Properties

• Compound Name: 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
• PubChem CID: 58500512
• Molecular Formula: C61H67N3O2S2
• Molecular Weight: 938.36 g/mol
• Exact Mass: 937.47
• IUPAC Name: 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
• SMILES: CCCCCCCCC(CCCCCCCC)n1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21
• InChI: InChI=1S/C61H67N3O2S2/c1-7-9-11-13-15-17-19-46(20-18-16-14-12-10-8-2)64-53-39-41(3)21-32-49(53)50-33-27-45(40-54(50)64)55-37-38-57(68-55)52-35-34-51(56-36-22-42(4)67-56)60-61(52)63-59(44-25-30-48(66-6)31-26-44)58(62-60)43-23-28-47(65-5)29-24-43/h21-40,46H,7-20H2,1-6H3
• InChIKey: ZVOSABGJGOHCDU-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 49.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.36
LogP ≤ 5	18.87
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 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole?

The IUPAC name of 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole (CID 58500512) is 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole.

What is the SMILES notation for 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole?

The canonical SMILES for 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole is CCCCCCCCC(CCCCCCCC)n1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21.

What is the InChIKey of 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole?

The InChIKey is ZVOSABGJGOHCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67N3O2S2/c1-7-9-11-13-15-17-19-46(20-18-16-14-12-10-8-2)64-53-39-41(3)21-32-49(53)50-33-27-45(40-54(50)64)55-37-38-57(68-55)52-35-34-51(56-36-22-42(4)67-56)60-61(52)63-59(44-25-30-48(66-6)31-26-44)58(62-60)43-23-28-47(65-5)29-24-43/h21-40,46H,7-20H2,1-6H3.

What are the key properties of 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole?

2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole has a molecular weight of 938.36 g/mol, XLogP of 18.87, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole is sourced from PubChem (CID 58500512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).