2-[2,6-bis[(E)-2-(10,10,16,16-tetramethyl-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

C50H50N4O5 — CID 23385471

IUPAC2-[2,6-bis[(E)-2-(10,10,16,16-tetramethyl-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/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1
InChIInChI=1S/C50H50N4O5/c1-47(2)14-18-53-20-16-49(5,6)39-41(53)36(47)26-32-22-29(45(55)58-43(32)39)10-12-34-24-31(38(28-51)52-9)25-35(57-34)13-11-30-23-33-27-37-42-40(44(33)59-46(30)56)50(7,8)17-21-54(42)19-15-48(37,3)4/h10-13,22-27H,14-21H2,1-8H3/b12-10+,13-11+
InChIKeyAAXLPEPUXHAYEH-DCIPZJNNSA-N
MW786.97 g/mol
LogP10.46
Rot. Bonds4

About 2-[2,6-bis[(E)-2-(10,10,16,16-tetramethyl-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-(10,10,16,16-tetramethyl-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 23385471) has the molecular formula C50H50N4O5 and a molecular weight of 786.97 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-(10,10,16,16-tetramethyl-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-(10,10,16,16-tetramethyl-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 CID23385471
Molecular FormulaC50H50N4O5
Molecular Weight786.97 g/mol
Exact Mass786.38
IUPAC Name2-[2,6-bis[(E)-2-(10,10,16,16-tetramethyl-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/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1
InChIInChI=1S/C50H50N4O5/c1-47(2)14-18-53-20-16-49(5,6)39-41(53)36(47)26-32-22-29(45(55)58-43(32)39)10-12-34-24-31(38(28-51)52-9)25-35(57-34)13-11-30-23-33-27-37-42-40(44(33)59-46(30)56)50(7,8)17-21-54(42)19-15-48(37,3)4/h10-13,22-27H,14-21H2,1-8H3/b12-10+,13-11+
InChIKeyAAXLPEPUXHAYEH-DCIPZJNNSA-N
XLogP10.46
TPSA104.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.97
LogP ≤ 510.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-(10,10,16,16-tetramethyl-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-(10,10,16,16-tetramethyl-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 23385471) is 2-[2,6-bis[(E)-2-(10,10,16,16-tetramethyl-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-(10,10,16,16-tetramethyl-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-(10,10,16,16-tetramethyl-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/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.
What is the InChIKey of 2-[2,6-bis[(E)-2-(10,10,16,16-tetramethyl-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 AAXLPEPUXHAYEH-DCIPZJNNSA-N. The full InChI is InChI=1S/C50H50N4O5/c1-47(2)14-18-53-20-16-49(5,6)39-41(53)36(47)26-32-22-29(45(55)58-43(32)39)10-12-34-24-31(38(28-51)52-9)25-35(57-34)13-11-30-23-33-27-37-42-40(44(33)59-46(30)56)50(7,8)17-21-54(42)19-15-48(37,3)4/h10-13,22-27H,14-21H2,1-8H3/b12-10+,13-11+.
What are the key properties of 2-[2,6-bis[(E)-2-(10,10,16,16-tetramethyl-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-(10,10,16,16-tetramethyl-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 786.97 g/mol, XLogP of 10.46, 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-(10,10,16,16-tetramethyl-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 23385471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).