acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol

C38H46N6O4 — CID 144959988

IUPACacetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol
SMILESC#C.CC(C)(C)O.O=CO.[H]/N=C/c1cc(-c2nnc(-c3cc4c(-c5ccc(C)cc5)c(CC)c(C)c5c4n3CCN5C)o2)ccc1NC
InChIInChI=1S/C31H32N6O.C4H10O.C2H2.CH2O2/c1-6-23-19(3)28-29-24(27(23)20-9-7-18(2)8-10-20)16-26(37(29)14-13-36(28)5)31-35-34-30(38-31)21-11-12-25(33-4)22(15-21)17-32;1-4(2,3)5;1-2;2-1-3/h7-12,15-17,32-33H,6,13-14H2,1-5H3;5H,1-3H3;1-2H;1H,(H,2,3)/b32-17+;;;
InChIKeyDQHHAHFMWIKFBZ-MVCZFGKLSA-N
MW650.82 g/mol
LogP7.42
Rot. Bonds6

About acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol

acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol (PubChem CID 144959988) has the molecular formula C38H46N6O4 and a molecular weight of 650.82 g/mol. Its IUPAC name is acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Nameacetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol
PubChem CID144959988
Molecular FormulaC38H46N6O4
Molecular Weight650.82 g/mol
Exact Mass650.36
IUPAC Nameacetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol
SMILESC#C.CC(C)(C)O.O=CO.[H]/N=C/c1cc(-c2nnc(-c3cc4c(-c5ccc(C)cc5)c(CC)c(C)c5c4n3CCN5C)o2)ccc1NC
InChIInChI=1S/C31H32N6O.C4H10O.C2H2.CH2O2/c1-6-23-19(3)28-29-24(27(23)20-9-7-18(2)8-10-20)16-26(37(29)14-13-36(28)5)31-35-34-30(38-31)21-11-12-25(33-4)22(15-21)17-32;1-4(2,3)5;1-2;2-1-3/h7-12,15-17,32-33H,6,13-14H2,1-5H3;5H,1-3H3;1-2H;1H,(H,2,3)/b32-17+;;;
InChIKeyDQHHAHFMWIKFBZ-MVCZFGKLSA-N
XLogP7.42
TPSA140.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol?
The IUPAC name of acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol (CID 144959988) is acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol.
What is the SMILES notation for acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol?
The canonical SMILES for acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol is C#C.CC(C)(C)O.O=CO.[H]/N=C/c1cc(-c2nnc(-c3cc4c(-c5ccc(C)cc5)c(CC)c(C)c5c4n3CCN5C)o2)ccc1NC.
What is the InChIKey of acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol?
The InChIKey is DQHHAHFMWIKFBZ-MVCZFGKLSA-N. The full InChI is InChI=1S/C31H32N6O.C4H10O.C2H2.CH2O2/c1-6-23-19(3)28-29-24(27(23)20-9-7-18(2)8-10-20)16-26(37(29)14-13-36(28)5)31-35-34-30(38-31)21-11-12-25(33-4)22(15-21)17-32;1-4(2,3)5;1-2;2-1-3/h7-12,15-17,32-33H,6,13-14H2,1-5H3;5H,1-3H3;1-2H;1H,(H,2,3)/b32-17+;;;.
What are the key properties of acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol?
acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol has a molecular weight of 650.82 g/mol, XLogP of 7.42, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144959988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).