2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

C38H20N4OSe2 — CID 176682310

About 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (PubChem CID 176682310) has the molecular formula C38H20N4OSe2 and a molecular weight of 706.52 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• PubChem CID: 176682310
• Molecular Formula: C38H20N4OSe2
• Molecular Weight: 706.52 g/mol
• Exact Mass: 708.00
• IUPAC Name: 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
• SMILES: CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cc2[se]c3c(c4cccc5ccc6c7ccc8ccccc8c7n3c6c54)c2[se]1
• InChI: InChI=1S/C38H20N4OSe2/c1-38(2)29(28(19-41)35(43-38)22(17-39)18-40)15-12-23-16-30-36(44-23)32-27-9-5-7-21-11-14-26-25-13-10-20-6-3-4-8-24(20)33(25)42(37(32)45-30)34(26)31(21)27/h3-16H,1-2H3/b15-12+
• InChIKey: ZLXSOCXMRQBGDY-NTCAYCPXSA-N
• XLogP: 8.35
• TPSA: 85.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.52
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The IUPAC name of 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile (CID 176682310) is 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is CC1(C)OC(=C(C#N)C#N)C(C#N)=C1/C=C/c1cc2[se]c3c(c4cccc5ccc6c7ccc8ccccc8c7n3c6c54)c2[se]1.

What is the InChIKey of 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

The InChIKey is ZLXSOCXMRQBGDY-NTCAYCPXSA-N. The full InChI is InChI=1S/C38H20N4OSe2/c1-38(2)29(28(19-41)35(43-38)22(17-39)18-40)15-12-23-16-30-36(44-23)32-27-9-5-7-21-11-14-26-25-13-10-20-6-3-4-8-24(20)33(25)42(37(32)45-30)34(26)31(21)27/h3-16H,1-2H3/b15-12+.

What are the key properties of 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile?

2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile has a molecular weight of 706.52 g/mol, XLogP of 8.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[(E)-2-(22,26-diselena-1-azaoctacyclo[13.12.2.02,11.03,8.012,28.019,29.020,27.021,25]nonacosa-2(11),3,5,7,9,12(28),13,15(29),16,18,20(27),21(25),23-tridecaen-23-yl)ethenyl]-5,5-dimethylfuran-2-ylidene]propanedinitrile is sourced from PubChem (CID 176682310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).