acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol

C28H36N2O3 — CID 145197241

IUPACacetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol
SMILESC#C.CC(C)(C)O.COc1ccc(-c2c(CC=O)c(C)c3c4c2cc(C)n4CCN3C)cc1
InChIInChI=1S/C22H24N2O2.C4H10O.C2H2/c1-14-13-19-20(16-5-7-17(26-4)8-6-16)18(9-12-25)15(2)21-22(19)24(14)11-10-23(21)3;1-4(2,3)5;1-2/h5-8,12-13H,9-11H2,1-4H3;5H,1-3H3;1-2H
InChIKeyRWIUCCNEKCDOCQ-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.15
Rot. Bonds4

About acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol

acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol (PubChem CID 145197241) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol.

Molecular Properties

Compound Nameacetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol
PubChem CID145197241
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Nameacetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol
SMILESC#C.CC(C)(C)O.COc1ccc(-c2c(CC=O)c(C)c3c4c2cc(C)n4CCN3C)cc1
InChIInChI=1S/C22H24N2O2.C4H10O.C2H2/c1-14-13-19-20(16-5-7-17(26-4)8-6-16)18(9-12-25)15(2)21-22(19)24(14)11-10-23(21)3;1-4(2,3)5;1-2/h5-8,12-13H,9-11H2,1-4H3;5H,1-3H3;1-2H
InChIKeyRWIUCCNEKCDOCQ-UHFFFAOYSA-N
XLogP5.15
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol?
The IUPAC name of acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol (CID 145197241) is acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol.
What is the SMILES notation for acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol?
The canonical SMILES for acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol is C#C.CC(C)(C)O.COc1ccc(-c2c(CC=O)c(C)c3c4c2cc(C)n4CCN3C)cc1.
What is the InChIKey of acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol?
The InChIKey is RWIUCCNEKCDOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2.C4H10O.C2H2/c1-14-13-19-20(16-5-7-17(26-4)8-6-16)18(9-12-25)15(2)21-22(19)24(14)11-10-23(21)3;1-4(2,3)5;1-2/h5-8,12-13H,9-11H2,1-4H3;5H,1-3H3;1-2H.
What are the key properties of acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol?
acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol has a molecular weight of 448.61 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol is sourced from PubChem (CID 145197241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).