1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine

C46H34N2S — CID 137383865

About 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine

1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine (PubChem CID 137383865) has the molecular formula C46H34N2S and a molecular weight of 646.86 g/mol. Its IUPAC name is 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine.

Molecular Properties

• Compound Name: 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine
• PubChem CID: 137383865
• Molecular Formula: C46H34N2S
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.24
• IUPAC Name: 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine
• SMILES: C=C/C(=C\N=C(/C)c1cccc2c3c(sc12)C=CCC3)c1cccc2cc(-c3ccc(-c4cccc5c4Cc4ccccc4-5)nc3)ccc12
• InChI: InChI=1S/C46H34N2S/c1-3-30(27-47-29(2)35-15-9-19-42-41-14-6-7-20-45(41)49-46(35)42)36-16-8-12-32-25-31(21-23-38(32)36)34-22-24-44(48-28-34)40-18-10-17-39-37-13-5-4-11-33(37)26-43(39)40/h3-5,7-13,15-25,27-28H,1,6,14,26H2,2H3/b30-27+,47-29+
• InChIKey: OREQZXAYHAOOPV-WLLOYMERSA-N
• XLogP: 12.35
• TPSA: 25.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine?

The IUPAC name of 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine (CID 137383865) is 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine.

What is the SMILES notation for 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine?

The canonical SMILES for 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine is C=C/C(=C\N=C(/C)c1cccc2c3c(sc12)C=CCC3)c1cccc2cc(-c3ccc(-c4cccc5c4Cc4ccccc4-5)nc3)ccc12.

What is the InChIKey of 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine?

The InChIKey is OREQZXAYHAOOPV-WLLOYMERSA-N. The full InChI is InChI=1S/C46H34N2S/c1-3-30(27-47-29(2)35-15-9-19-42-41-14-6-7-20-45(41)49-46(35)42)36-16-8-12-32-25-31(21-23-38(32)36)34-22-24-44(48-28-34)40-18-10-17-39-37-13-5-4-11-33(37)26-43(39)40/h3-5,7-13,15-25,27-28H,1,6,14,26H2,2H3/b30-27+,47-29+.

What are the key properties of 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine?

1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine has a molecular weight of 646.86 g/mol, XLogP of 12.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine is sourced from PubChem (CID 137383865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).