[6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate

C37H20F3NO4S — CID 121373755

About [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate

[6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate (PubChem CID 121373755) has the molecular formula C37H20F3NO4S and a molecular weight of 631.63 g/mol. Its IUPAC name is [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate
• PubChem CID: 121373755
• Molecular Formula: C37H20F3NO4S
• Molecular Weight: 631.63 g/mol
• Exact Mass: 631.11
• IUPAC Name: [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1ccc2ccc3c(N(c4ccccc4)c4ccc5ccc6cccc7oc4c5c67)ccc4ccc1c2c43)C(F)(F)F
• InChI: InChI=1S/C37H20F3NO4S/c38-37(39,40)46(42,43)45-30-20-15-23-11-16-26-28(18-13-22-12-17-27(30)33(23)32(22)26)41(25-6-2-1-3-7-25)29-19-14-24-10-9-21-5-4-8-31-34(21)35(24)36(29)44-31/h1-20H
• InChIKey: PCQADOILWNSYCE-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 59.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.63
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate?

The IUPAC name of [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate (CID 121373755) is [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate.

What is the SMILES notation for [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate?

The canonical SMILES for [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccc3c(N(c4ccccc4)c4ccc5ccc6cccc7oc4c5c67)ccc4ccc1c2c43)C(F)(F)F.

What is the InChIKey of [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate?

The InChIKey is PCQADOILWNSYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F3NO4S/c38-37(39,40)46(42,43)45-30-20-15-23-11-16-26-28(18-13-22-12-17-27(30)33(23)32(22)26)41(25-6-2-1-3-7-25)29-19-14-24-10-9-21-5-4-8-31-34(21)35(24)36(29)44-31/h1-20H.

What are the key properties of [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate?

[6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate has a molecular weight of 631.63 g/mol, XLogP of 10.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[N-(15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-2-yl)anilino]pyren-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 121373755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).