2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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

C43H42N4O3 — CID 74046318

IUPAC2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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=Cc2cc3c4c(c2)CCCN4CCC3)OC(C=Cc2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1
InChIInChI=1S/C43H42N4O3/c1-42(2)14-18-47-19-15-43(3,4)37-39(47)35(42)25-32-22-30(41(48)50-40(32)37)11-13-34-24-31(36(26-44)45-5)23-33(49-34)12-10-27-20-28-8-6-16-46-17-7-9-29(21-27)38(28)46/h10-13,20-25H,6-9,14-19H2,1-4H3
InChIKeyHJYBMUKKQHAOQF-UHFFFAOYSA-N
MW662.83 g/mol
LogP8.88
Rot. Bonds4

About 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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 74046318) has the molecular formula C43H42N4O3 and a molecular weight of 662.83 g/mol. Its IUPAC name is 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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 CID74046318
Molecular FormulaC43H42N4O3
Molecular Weight662.83 g/mol
Exact Mass662.33
IUPAC Name2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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=Cc2cc3c4c(c2)CCCN4CCC3)OC(C=Cc2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1
InChIInChI=1S/C43H42N4O3/c1-42(2)14-18-47-19-15-43(3,4)37-39(47)35(42)25-32-22-30(41(48)50-40(32)37)11-13-34-24-31(36(26-44)45-5)23-33(49-34)12-10-27-20-28-8-6-16-46-17-7-9-29(21-27)38(28)46/h10-13,20-25H,6-9,14-19H2,1-4H3
InChIKeyHJYBMUKKQHAOQF-UHFFFAOYSA-N
XLogP8.88
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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 74046318) is 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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=Cc2cc3c4c(c2)CCCN4CCC3)OC(C=Cc2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1.
What is the InChIKey of 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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 HJYBMUKKQHAOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N4O3/c1-42(2)14-18-47-19-15-43(3,4)37-39(47)35(42)25-32-22-30(41(48)50-40(32)37)11-13-34-24-31(36(26-44)45-5)23-33(49-34)12-10-27-20-28-8-6-16-46-17-7-9-29(21-27)38(28)46/h10-13,20-25H,6-9,14-19H2,1-4H3.
What are the key properties of 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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 662.83 g/mol, XLogP of 8.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-[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 74046318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).