acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol

C34H41F3N4O6S — CID 145197072

IUPACacetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol
SMILESC#C.CC(C)(C)O.CCc1c(C)c2c3c(cc(C)n3CCN2c2ncc(OS(=O)(=O)C(F)(F)F)cn2)c1-c1ccc(C)cc1.COC=O
InChIInChI=1S/C26H25F3N4O3S.C4H10O.C2H4O2.C2H2/c1-5-20-17(4)23-24-21(22(20)18-8-6-15(2)7-9-18)12-16(3)32(24)10-11-33(23)25-30-13-19(14-31-25)36-37(34,35)26(27,28)29;1-4(2,3)5;1-4-2-3;1-2/h6-9,12-14H,5,10-11H2,1-4H3;5H,1-3H3;2H,1H3;1-2H
InChIKeyPXIAFQFBGHSYFF-UHFFFAOYSA-N
MW690.79 g/mol
LogP6.78
Rot. Bonds6

About acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol

acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol (PubChem CID 145197072) has the molecular formula C34H41F3N4O6S and a molecular weight of 690.79 g/mol. Its IUPAC name is acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol.

Molecular Properties

Compound Nameacetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol
PubChem CID145197072
Molecular FormulaC34H41F3N4O6S
Molecular Weight690.79 g/mol
Exact Mass690.27
IUPAC Nameacetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol
SMILESC#C.CC(C)(C)O.CCc1c(C)c2c3c(cc(C)n3CCN2c2ncc(OS(=O)(=O)C(F)(F)F)cn2)c1-c1ccc(C)cc1.COC=O
InChIInChI=1S/C26H25F3N4O3S.C4H10O.C2H4O2.C2H2/c1-5-20-17(4)23-24-21(22(20)18-8-6-15(2)7-9-18)12-16(3)32(24)10-11-33(23)25-30-13-19(14-31-25)36-37(34,35)26(27,28)29;1-4(2,3)5;1-4-2-3;1-2/h6-9,12-14H,5,10-11H2,1-4H3;5H,1-3H3;2H,1H3;1-2H
InChIKeyPXIAFQFBGHSYFF-UHFFFAOYSA-N
XLogP6.78
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.79
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol?
The IUPAC name of acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol (CID 145197072) is acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol.
What is the SMILES notation for acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol?
The canonical SMILES for acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol is C#C.CC(C)(C)O.CCc1c(C)c2c3c(cc(C)n3CCN2c2ncc(OS(=O)(=O)C(F)(F)F)cn2)c1-c1ccc(C)cc1.COC=O.
What is the InChIKey of acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol?
The InChIKey is PXIAFQFBGHSYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3S.C4H10O.C2H4O2.C2H2/c1-5-20-17(4)23-24-21(22(20)18-8-6-15(2)7-9-18)12-16(3)32(24)10-11-33(23)25-30-13-19(14-31-25)36-37(34,35)26(27,28)29;1-4(2,3)5;1-4-2-3;1-2/h6-9,12-14H,5,10-11H2,1-4H3;5H,1-3H3;2H,1H3;1-2H.
What are the key properties of acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol?
acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol has a molecular weight of 690.79 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol is sourced from PubChem (CID 145197072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).