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

C63H71N3S2 — CID 58500615

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

2-[5-[2,3-bis(4-ethylphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole (PubChem CID 58500615) has the molecular formula C63H71N3S2 and a molecular weight of 934.42 g/mol. Its IUPAC name is 2-[5-[2,3-bis(4-ethylphenyl)-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-ethylphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
• PubChem CID: 58500615
• Molecular Formula: C63H71N3S2
• Molecular Weight: 934.42 g/mol
• Exact Mass: 933.51
• IUPAC Name: 2-[5-[2,3-bis(4-ethylphenyl)-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(CC)cc6)c(-c6ccc(CC)cc6)nc45)s3)cc21
• InChI: InChI=1S/C63H71N3S2/c1-7-11-13-15-17-19-21-50(22-20-18-16-14-12-8-2)66-55-41-43(5)23-34-51(55)52-35-33-49(42-56(52)66)57-39-40-59(68-57)54-37-36-53(58-38-24-44(6)67-58)62-63(54)65-61(48-31-27-46(10-4)28-32-48)60(64-62)47-29-25-45(9-3)26-30-47/h23-42,50H,7-22H2,1-6H3
• InChIKey: NDLRUFLQKYOFGB-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.42
LogP ≤ 5	19.98
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 2-[5-[2,3-bis(4-ethylphenyl)-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-ethylphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole (CID 58500615) is 2-[5-[2,3-bis(4-ethylphenyl)-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-ethylphenyl)-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-ethylphenyl)-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(CC)cc6)c(-c6ccc(CC)cc6)nc45)s3)cc21.

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

The InChIKey is NDLRUFLQKYOFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71N3S2/c1-7-11-13-15-17-19-21-50(22-20-18-16-14-12-8-2)66-55-41-43(5)23-34-51(55)52-35-33-49(42-56(52)66)57-39-40-59(68-57)54-37-36-53(58-38-24-44(6)67-58)62-63(54)65-61(48-31-27-46(10-4)28-32-48)60(64-62)47-29-25-45(9-3)26-30-47/h23-42,50H,7-22H2,1-6H3.

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

2-[5-[2,3-bis(4-ethylphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole has a molecular weight of 934.42 g/mol, XLogP of 19.98, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2,3-bis(4-ethylphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole is sourced from PubChem (CID 58500615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).