(11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate

C29H28F3NO3S — CID 139811261

IUPAC(11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC12CN(Cc3ccccc3)CC1C1(c3ccccc3)CCC2c2ccccc21)C(F)(F)F
InChIInChI=1S/C29H28F3NO3S/c30-29(31,32)37(34,35)36-20-27-19-33(17-21-9-3-1-4-10-21)18-26(27)28(22-11-5-2-6-12-22)16-15-24(27)23-13-7-8-14-25(23)28/h1-14,24,26H,15-20H2
InChIKeyMERJUECGQHJIMG-UHFFFAOYSA-N
MW527.61 g/mol
LogP5.85
Rot. Bonds6

About (11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate

(11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate (PubChem CID 139811261) has the molecular formula C29H28F3NO3S and a molecular weight of 527.61 g/mol. Its IUPAC name is (11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate
PubChem CID139811261
Molecular FormulaC29H28F3NO3S
Molecular Weight527.61 g/mol
Exact Mass527.17
IUPAC Name(11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC12CN(Cc3ccccc3)CC1C1(c3ccccc3)CCC2c2ccccc21)C(F)(F)F
InChIInChI=1S/C29H28F3NO3S/c30-29(31,32)37(34,35)36-20-27-19-33(17-21-9-3-1-4-10-21)18-26(27)28(22-11-5-2-6-12-22)16-15-24(27)23-13-7-8-14-25(23)28/h1-14,24,26H,15-20H2
InChIKeyMERJUECGQHJIMG-UHFFFAOYSA-N
XLogP5.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate?
The IUPAC name of (11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate (CID 139811261) is (11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate?
The canonical SMILES for (11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate is O=S(=O)(OCC12CN(Cc3ccccc3)CC1C1(c3ccccc3)CCC2c2ccccc21)C(F)(F)F.
What is the InChIKey of (11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate?
The InChIKey is MERJUECGQHJIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO3S/c30-29(31,32)37(34,35)36-20-27-19-33(17-21-9-3-1-4-10-21)18-26(27)28(22-11-5-2-6-12-22)16-15-24(27)23-13-7-8-14-25(23)28/h1-14,24,26H,15-20H2.
What are the key properties of (11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate?
(11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate has a molecular weight of 527.61 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-benzyl-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-yl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 139811261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).