[4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate

C36H19F3N2O3S2 — CID 156501487

IUPAC[4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2c3ccccc3cc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1)C(F)(F)F
InChIInChI=1S/C36H19F3N2O3S2/c37-36(38,39)46(42,43)44-24-12-9-21(10-13-24)32-26-8-4-2-6-22(26)17-23-18-29-30(19-28(23)32)41-16-15-27-33-25-7-3-1-5-20(25)11-14-31(33)45-34(27)35(41)40-29/h1-19H
InChIKeyPIPZCBHKYMSTOL-UHFFFAOYSA-N
MW648.69 g/mol
LogP10.21
Rot. Bonds3

About [4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate

[4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate (PubChem CID 156501487) has the molecular formula C36H19F3N2O3S2 and a molecular weight of 648.69 g/mol. Its IUPAC name is [4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate
PubChem CID156501487
Molecular FormulaC36H19F3N2O3S2
Molecular Weight648.69 g/mol
Exact Mass648.08
IUPAC Name[4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2c3ccccc3cc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1)C(F)(F)F
InChIInChI=1S/C36H19F3N2O3S2/c37-36(38,39)46(42,43)44-24-12-9-21(10-13-24)32-26-8-4-2-6-22(26)17-23-18-29-30(19-28(23)32)41-16-15-27-33-25-7-3-1-5-20(25)11-14-31(33)45-34(27)35(41)40-29/h1-19H
InChIKeyPIPZCBHKYMSTOL-UHFFFAOYSA-N
XLogP10.21
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 [4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate (CID 156501487) is [4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2c3ccccc3cc3cc4nc5c6sc7ccc8ccccc8c7c6ccn5c4cc23)cc1)C(F)(F)F.
What is the InChIKey of [4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is PIPZCBHKYMSTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19F3N2O3S2/c37-36(38,39)46(42,43)44-24-12-9-21(10-13-24)32-26-8-4-2-6-22(26)17-23-18-29-30(19-28(23)32)41-16-15-27-33-25-7-3-1-5-20(25)11-14-31(33)45-34(27)35(41)40-29/h1-19H.
What are the key properties of [4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate?
[4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 648.69 g/mol, XLogP of 10.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(19-thia-1,16-diazaoctacyclo[15.15.0.02,15.04,13.06,11.018,30.020,29.023,28]dotriaconta-2,4,6,8,10,12,14,16,18(30),20(29),21,23,25,27,31-pentadecaen-5-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 156501487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).