[8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate

C45H26F3NO4S2 — CID 153311602

About [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate

[8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311602) has the molecular formula C45H26F3NO4S2 and a molecular weight of 765.83 g/mol. Its IUPAC name is [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
• PubChem CID: 153311602
• Molecular Formula: C45H26F3NO4S2
• Molecular Weight: 765.83 g/mol
• Exact Mass: 765.13
• IUPAC Name: [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1cc(N(c2ccccc2)c2cc3ccccc3c3ccccc23)c2oc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
• InChI: InChI=1S/C45H26F3NO4S2/c46-45(47,48)55(50,51)53-31-25-38-36-22-27(28-19-21-43-37(23-28)35-16-8-9-17-42(35)54-43)18-20-41(36)52-44(38)40(26-31)49(30-11-2-1-3-12-30)39-24-29-10-4-5-13-32(29)33-14-6-7-15-34(33)39/h1-26H
• InChIKey: BWFJLOVHMFNGFY-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 59.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.83
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?

The IUPAC name of [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311602) is [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2cc3ccccc3c3ccccc23)c2oc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.

What is the InChIKey of [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?

The InChIKey is BWFJLOVHMFNGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26F3NO4S2/c46-45(47,48)55(50,51)53-31-25-38-36-22-27(28-19-21-43-37(23-28)35-16-8-9-17-42(35)54-43)18-20-41(36)52-44(38)40(26-31)49(30-11-2-1-3-12-30)39-24-29-10-4-5-13-32(29)33-14-6-7-15-34(33)39/h1-26H.

What are the key properties of [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?

[8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 765.83 g/mol, XLogP of 13.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-dibenzothiophen-2-yl-4-(N-phenanthren-9-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).