(3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate

C27H16F3N3O3S — CID 163863395

IUPAC(3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1)C(F)(F)F
InChIInChI=1S/C27H16F3N3O3S/c28-27(29,30)37(34,35)36-19-13-14-20-21-12-7-15-31-25(21)33-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)32-26(33)22(20)16-19/h1-16H
InChIKeyCKPZLTDZNQZLSO-UHFFFAOYSA-N
MW519.50 g/mol
LogP6.60
Rot. Bonds4

About (3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate

(3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate (PubChem CID 163863395) has the molecular formula C27H16F3N3O3S and a molecular weight of 519.50 g/mol. Its IUPAC name is (3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate
PubChem CID163863395
Molecular FormulaC27H16F3N3O3S
Molecular Weight519.50 g/mol
Exact Mass519.09
IUPAC Name(3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1)C(F)(F)F
InChIInChI=1S/C27H16F3N3O3S/c28-27(29,30)37(34,35)36-19-13-14-20-21-12-7-15-31-25(21)33-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)32-26(33)22(20)16-19/h1-16H
InChIKeyCKPZLTDZNQZLSO-UHFFFAOYSA-N
XLogP6.60
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate with MolForge

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Related Compounds

1-[3-Methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenoxy]isoquinoline
CID 146025712
1-[4-Imidazo[1,2-a]pyridin-5-yl-3-(trifluoromethyl)phenoxy]isoquinoline
CID 146025726
5-[4-Pyridin-2-yloxy-2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 146025730
US10513523, Example 29
CID 137053626
US10513523, Example 28
CID 137053648
3-Benzyl-2-(3,4-dimethoxyphenyl)imidazo[2,1-a]isoquinoline
CID 51359024
2-(3,4-Dimethoxyphenyl)-3-[(3-fluorophenyl)methyl]imidazo[2,1-a]isoquinoline
CID 51359074
3-[(4-Methoxy-2-methylphenyl)methyl]-2-phenylimidazo[2,1-a]isoquinoline
CID 51359837
2-(4-Fluorophenyl)-3-[(4-methoxy-2-methylphenyl)methyl]imidazo[2,1-a]isoquinoline
CID 51359839
2-(3,4-Dimethoxyphenyl)-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[2,1-a]isoquinoline
CID 51360002
3-[(4-Methoxy-2-methylphenyl)methyl]-2-propylimidazo[2,1-a]isoquinoline
CID 51360029
3-[(4-Methoxy-2-methylphenyl)methyl]-2-(4-methylphenyl)imidazo[2,1-a]isoquinoline
CID 51359838

Frequently Asked Questions

What is the IUPAC name of (3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate?
The IUPAC name of (3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate (CID 163863395) is (3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c3cccnc3n3c(-c4ccccc4)c(-c4ccccc4)nc3c2c1)C(F)(F)F.
What is the InChIKey of (3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate?
The InChIKey is CKPZLTDZNQZLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F3N3O3S/c28-27(29,30)37(34,35)36-19-13-14-20-21-12-7-15-31-25(21)33-24(18-10-5-2-6-11-18)23(17-8-3-1-4-9-17)32-26(33)22(20)16-19/h1-16H.
What are the key properties of (3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate?
(3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate has a molecular weight of 519.50 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 163863395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).