2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

C44H50N4O — CID 20599406

IUPAC2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)=C1
InChIInChI=1S/C44H50N4O/c1-41(2)14-18-47-19-15-42(3,4)35-23-29(22-34(41)39(35)47)10-12-32-26-31(38(28-45)46-9)27-33(49-32)13-11-30-24-36-40-37(25-30)44(7,8)17-21-48(40)20-16-43(36,5)6/h10-13,22-27H,14-21H2,1-8H3/b12-10+,13-11+
InChIKeyNVTVVZWHMQTAFP-DCIPZJNNSA-N
MW650.91 g/mol
LogP10.25
Rot. Bonds4

About 2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile

2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 20599406) has the molecular formula C44H50N4O and a molecular weight of 650.91 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
PubChem CID20599406
Molecular FormulaC44H50N4O
Molecular Weight650.91 g/mol
Exact Mass650.40
IUPAC Name2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)=C1
InChIInChI=1S/C44H50N4O/c1-41(2)14-18-47-19-15-42(3,4)35-23-29(22-34(41)39(35)47)10-12-32-26-31(38(28-45)46-9)27-33(49-32)13-11-30-24-36-40-37(25-30)44(7,8)17-21-48(40)20-16-43(36,5)6/h10-13,22-27H,14-21H2,1-8H3/b12-10+,13-11+
InChIKeyNVTVVZWHMQTAFP-DCIPZJNNSA-N
XLogP10.25
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of 2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile (CID 20599406) is 2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for 2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for 2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)=C1.
What is the InChIKey of 2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is NVTVVZWHMQTAFP-DCIPZJNNSA-N. The full InChI is InChI=1S/C44H50N4O/c1-41(2)14-18-47-19-15-42(3,4)35-23-29(22-34(41)39(35)47)10-12-32-26-31(38(28-45)46-9)27-33(49-32)13-11-30-24-36-40-37(25-30)44(7,8)17-21-48(40)20-16-43(36,5)6/h10-13,22-27H,14-21H2,1-8H3/b12-10+,13-11+.
What are the key properties of 2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile?
2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 650.91 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 20599406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).