13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane

C33H16N6O — CID 142501679

IUPAC13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane
SMILESCC.N#CC(C#N)=C1c2cc(C#N)c3ccccc3c2-c2c1nnc1c2C(=O)c2cc(C#N)c3ccccc3c2-1
InChIInChI=1S/C31H10N6O.C2H6/c32-11-15-9-22-24(17(13-34)14-35)29-27(25(22)20-7-3-1-5-18(15)20)28-30(37-36-29)26-21-8-4-2-6-19(21)16(12-33)10-23(26)31(28)38;1-2/h1-10H;1-2H3
InChIKeyDXKOAEJGELVLJO-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.59
Rot. Bonds

About 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane

13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane (PubChem CID 142501679) has the molecular formula C33H16N6O and a molecular weight of 512.53 g/mol. Its IUPAC name is 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane.

Molecular Properties

Compound Name13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane
PubChem CID142501679
Molecular FormulaC33H16N6O
Molecular Weight512.53 g/mol
Exact Mass512.14
IUPAC Name13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane
SMILESCC.N#CC(C#N)=C1c2cc(C#N)c3ccccc3c2-c2c1nnc1c2C(=O)c2cc(C#N)c3ccccc3c2-1
InChIInChI=1S/C31H10N6O.C2H6/c32-11-15-9-22-24(17(13-34)14-35)29-27(25(22)20-7-3-1-5-18(15)20)28-30(37-36-29)26-21-8-4-2-6-19(21)16(12-33)10-23(26)31(28)38;1-2/h1-10H;1-2H3
InChIKeyDXKOAEJGELVLJO-UHFFFAOYSA-N
XLogP6.59
TPSA138.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane?
The IUPAC name of 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane (CID 142501679) is 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane.
What is the SMILES notation for 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane?
The canonical SMILES for 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane is CC.N#CC(C#N)=C1c2cc(C#N)c3ccccc3c2-c2c1nnc1c2C(=O)c2cc(C#N)c3ccccc3c2-1.
What is the InChIKey of 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane?
The InChIKey is DXKOAEJGELVLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H10N6O.C2H6/c32-11-15-9-22-24(17(13-34)14-35)29-27(25(22)20-7-3-1-5-18(15)20)28-30(37-36-29)26-21-8-4-2-6-19(21)16(12-33)10-23(26)31(28)38;1-2/h1-10H;1-2H3.
What are the key properties of 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane?
13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane has a molecular weight of 512.53 g/mol, XLogP of 6.59, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dicyanomethylidene)-28-oxo-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaene-10,25-dicarbonitrile;ethane is sourced from PubChem (CID 142501679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).