1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene

C68H45NO2S — CID 156734611

About 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene

1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene (PubChem CID 156734611) has the molecular formula C68H45NO2S and a molecular weight of 940.18 g/mol. Its IUPAC name is 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene.

Molecular Properties

• Compound Name: 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene
• PubChem CID: 156734611
• Molecular Formula: C68H45NO2S
• Molecular Weight: 940.18 g/mol
• Exact Mass: 939.32
• IUPAC Name: 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene
• SMILES: C=C(/N=C(\C)c1cccc2oc3ccccc3c12)c1cccc2oc3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)cc3c12.C=C(C)c1ccc2sc3ccccc3c2c1
• InChI: InChI=1S/C53H33NO2.C15H12S/c1-31(35-17-11-23-49-51(35)40-16-6-10-22-47(40)55-49)54-32(2)36-18-12-24-50-52(36)42-30-34(26-28-48(42)56-50)33-25-27-46-41(29-33)39-15-5-9-21-45(39)53(46)43-19-7-3-13-37(43)38-14-4-8-20-44(38)53;1-10(2)11-7-8-15-13(9-11)12-5-3-4-6-14(12)16-15/h3-30H,2H2,1H3;3-9H,1H2,2H3/b54-31+
• InChIKey: LHJKYPAVVKAUEL-WQBXVDPASA-N
• XLogP: 19.06
• TPSA: 38.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.18
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene?

The IUPAC name of 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene (CID 156734611) is 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene.

What is the SMILES notation for 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene?

The canonical SMILES for 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene is C=C(/N=C(\C)c1cccc2oc3ccccc3c12)c1cccc2oc3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-c5ccccc54)cc3c12.C=C(C)c1ccc2sc3ccccc3c2c1.

What is the InChIKey of 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene?

The InChIKey is LHJKYPAVVKAUEL-WQBXVDPASA-N. The full InChI is InChI=1S/C53H33NO2.C15H12S/c1-31(35-17-11-23-49-51(35)40-16-6-10-22-47(40)55-49)54-32(2)36-18-12-24-50-52(36)42-30-34(26-28-48(42)56-50)33-25-27-46-41(29-33)39-15-5-9-21-45(39)53(46)43-19-7-3-13-37(43)38-14-4-8-20-44(38)53;1-10(2)11-7-8-15-13(9-11)12-5-3-4-6-14(12)16-15/h3-30H,2H2,1H3;3-9H,1H2,2H3/b54-31+;.

What are the key properties of 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene?

1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene has a molecular weight of 940.18 g/mol, XLogP of 19.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-dibenzofuran-1-yl-N-[1-[8-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-yl]ethenyl]ethanimine;2-prop-1-en-2-yldibenzothiophene is sourced from PubChem (CID 156734611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).