2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile

C26H6N8S2 — CID 148889302

IUPAC2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2nc3c(nc2-c2c1sc1ncccc21)C(=C(C#N)C#N)c1sc2ncccc2c1-3
InChIInChI=1S/C26H6N8S2/c27-7-11(8-28)15-19-21(17-13-3-1-5-31-25(13)35-23(15)17)33-20-16(12(9-29)10-30)24-18(22(20)34-19)14-4-2-6-32-26(14)36-24/h1-6H
InChIKeyPEPAHODUYCLALD-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.35
Rot. Bonds

About 2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile

2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile (PubChem CID 148889302) has the molecular formula C26H6N8S2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile
PubChem CID148889302
Molecular FormulaC26H6N8S2
Molecular Weight494.52 g/mol
Exact Mass494.02
IUPAC Name2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2nc3c(nc2-c2c1sc1ncccc21)C(=C(C#N)C#N)c1sc2ncccc2c1-3
InChIInChI=1S/C26H6N8S2/c27-7-11(8-28)15-19-21(17-13-3-1-5-31-25(13)35-23(15)17)33-20-16(12(9-29)10-30)24-18(22(20)34-19)14-4-2-6-32-26(14)36-24/h1-6H
InChIKeyPEPAHODUYCLALD-UHFFFAOYSA-N
XLogP5.35
TPSA146.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile?
The IUPAC name of 2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile (CID 148889302) is 2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile.
What is the SMILES notation for 2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile?
The canonical SMILES for 2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile is N#CC(C#N)=C1c2nc3c(nc2-c2c1sc1ncccc21)C(=C(C#N)C#N)c1sc2ncccc2c1-3.
What is the InChIKey of 2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile?
The InChIKey is PEPAHODUYCLALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H6N8S2/c27-7-11(8-28)15-19-21(17-13-3-1-5-31-25(13)35-23(15)17)33-20-16(12(9-29)10-30)24-18(22(20)34-19)14-4-2-6-32-26(14)36-24/h1-6H.
What are the key properties of 2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile?
2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile has a molecular weight of 494.52 g/mol, XLogP of 5.35, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[26-(dicyanomethylidene)-11,24-dithia-2,9,15,22-tetrazaheptacyclo[14.10.0.03,14.04,12.05,10.017,25.018,23]hexacosa-1,3(14),4(12),5(10),6,8,15,17(25),18(23),19,21-undecaen-13-ylidene]propanedinitrile is sourced from PubChem (CID 148889302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).