3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole

C40H34N4O2 — CID 139048904

About 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole

3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole (PubChem CID 139048904) has the molecular formula C40H34N4O2 and a molecular weight of 602.74 g/mol. Its IUPAC name is 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole.

Molecular Properties

• Compound Name: 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole
• PubChem CID: 139048904
• Molecular Formula: C40H34N4O2
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.27
• IUPAC Name: 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole
• SMILES: COCCOCCn1c2ccccc2c2cc(/C=C/c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)ccc21
• InChI: InChI=1S/C40H34N4O2/c1-45-24-25-46-23-22-44-39-11-3-2-8-33(39)34-26-30(16-19-40(34)44)13-12-29-14-17-31(18-15-29)32-27-37(35-9-4-6-20-41-35)43-38(28-32)36-10-5-7-21-42-36/h2-21,26-28H,22-25H2,1H3/b13-12+
• InChIKey: GEJXOGFJLNENBS-OUKQBFOZSA-N
• XLogP: 8.81
• TPSA: 62.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole?

The IUPAC name of 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole (CID 139048904) is 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole.

What is the SMILES notation for 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole?

The canonical SMILES for 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole is COCCOCCn1c2ccccc2c2cc(/C=C/c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)ccc21.

What is the InChIKey of 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole?

The InChIKey is GEJXOGFJLNENBS-OUKQBFOZSA-N. The full InChI is InChI=1S/C40H34N4O2/c1-45-24-25-46-23-22-44-39-11-3-2-8-33(39)34-26-30(16-19-40(34)44)13-12-29-14-17-31(18-15-29)32-27-37(35-9-4-6-20-41-35)43-38(28-32)36-10-5-7-21-42-36/h2-21,26-28H,22-25H2,1H3/b13-12+.

What are the key properties of 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole?

3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole has a molecular weight of 602.74 g/mol, XLogP of 8.81, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-9-[2-(2-methoxyethoxy)ethyl]carbazole is sourced from PubChem (CID 139048904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).