2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C52H54N4O5 — CID 23385455

IUPAC2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1
InChIInChI=1S/C52H54N4O5/c1-29-34(47(57)60-45-36(29)26-38-43-41(45)51(7,8)18-22-55(43)20-16-49(38,3)4)14-12-32-24-31(40(28-53)54-11)25-33(59-32)13-15-35-30(2)37-27-39-44-42(46(37)61-48(35)58)52(9,10)19-23-56(44)21-17-50(39,5)6/h12-15,24-27H,16-23H2,1-10H3/b14-12+,15-13+
InChIKeyAVMKJRALBAXVCS-QUMQEAAQSA-N
MW815.03 g/mol
LogP11.08
Rot. Bonds4

About 2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 23385455) has the molecular formula C52H54N4O5 and a molecular weight of 815.03 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID23385455
Molecular FormulaC52H54N4O5
Molecular Weight815.03 g/mol
Exact Mass814.41
IUPAC Name2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1
InChIInChI=1S/C52H54N4O5/c1-29-34(47(57)60-45-36(29)26-38-43-41(45)51(7,8)18-22-55(43)20-16-49(38,3)4)14-12-32-24-31(40(28-53)54-11)25-33(59-32)13-15-35-30(2)37-27-39-44-42(46(37)61-48(35)58)52(9,10)19-23-56(44)21-17-50(39,5)6/h12-15,24-27H,16-23H2,1-10H3/b14-12+,15-13+
InChIKeyAVMKJRALBAXVCS-QUMQEAAQSA-N
XLogP11.08
TPSA104.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.03
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 23385455) is 2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2c(C)c3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.
What is the InChIKey of 2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is AVMKJRALBAXVCS-QUMQEAAQSA-N. The full InChI is InChI=1S/C52H54N4O5/c1-29-34(47(57)60-45-36(29)26-38-43-41(45)51(7,8)18-22-55(43)20-16-49(38,3)4)14-12-32-24-31(40(28-53)54-11)25-33(59-32)13-15-35-30(2)37-27-39-44-42(46(37)61-48(35)58)52(9,10)19-23-56(44)21-17-50(39,5)6/h12-15,24-27H,16-23H2,1-10H3/b14-12+,15-13+.
What are the key properties of 2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 815.03 g/mol, XLogP of 11.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(E)-2-(6,10,10,16,16-pentamethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 23385455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).