2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile

C24H10N6S2 — CID 171734471

IUPAC2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(-c2cccnc2)/c(=c2\sc(=C(C#N)C#N)cc2-c2cccnc2)s1
InChIInChI=1S/C24H10N6S2/c1-27-24(28-2)21-10-19(16-6-4-8-30-14-16)23(32-21)22-18(15-5-3-7-29-13-15)9-20(31-22)17(11-25)12-26/h3-10,13-14H/b23-22+
InChIKeyMPOJNRWCOMXPEM-GHVJWSGMSA-N
MW446.52 g/mol
LogP4.32
Rot. Bonds2

About 2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile

2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile (PubChem CID 171734471) has the molecular formula C24H10N6S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile
PubChem CID171734471
Molecular FormulaC24H10N6S2
Molecular Weight446.52 g/mol
Exact Mass446.04
IUPAC Name2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C([N+]#[C-])=c1cc(-c2cccnc2)/c(=c2\sc(=C(C#N)C#N)cc2-c2cccnc2)s1
InChIInChI=1S/C24H10N6S2/c1-27-24(28-2)21-10-19(16-6-4-8-30-14-16)23(32-21)22-18(15-5-3-7-29-13-15)9-20(31-22)17(11-25)12-26/h3-10,13-14H/b23-22+
InChIKeyMPOJNRWCOMXPEM-GHVJWSGMSA-N
XLogP4.32
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5E)-5-[5-(diisocyanomethylidene)-3-(4-ethylphenyl)thiophen-2-ylidene]-4-(4-ethylphenyl)thiophen-2-ylidene]propanedinitrile
CID 171734426
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,3,4,5,6-pentafluorophenyl)thiophen-2-ylidene]-4-(2,3,4,5,6-pentafluorophenyl)thiophen-2-ylidene]propanedinitrile
CID 171734521
2-[(5E)-5-[5-(diisocyanomethylidene)-3-(2,4,6-trifluorophenyl)thiophen-2-ylidene]-4-(2,4,6-trifluorophenyl)thiophen-2-ylidene]propanedinitrile
CID 171734511
2-[(5Z)-4-chloro-5-[3-chloro-5-(dicyanomethylidene)thiophen-2-ylidene]thiophen-2-ylidene]propanedinitrile
CID 177430759
3,5-dipyridin-3-ylpyridine-4-carbonitrile
CID 46316354
2,5-dipyridin-3-ylbenzonitrile
CID 46316425
3-(4-pyridin-3-ylthiophen-3-yl)pyridine
CID 46316707
3-amino-6-phenyl-4-pyridin-3-ylthieno[2,3-b]pyridine-2-carbonitrile
CID 10664042
3-(2,5-dimethyl-4-pyridin-3-ylphenyl)pyridine
CID 155748097
4-fluoro-2-pyridin-3-ylbenzonitrile
CID 46315558
3-(5-bromo-4-chlorothiophen-2-yl)pyridine
CID 68843597
3-(5-pyridin-3-ylnaphthalen-1-yl)pyridine
CID 169050404

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile (CID 171734471) is 2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1cc(-c2cccnc2)/c(=c2\sc(=C(C#N)C#N)cc2-c2cccnc2)s1.
What is the InChIKey of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile?
The InChIKey is MPOJNRWCOMXPEM-GHVJWSGMSA-N. The full InChI is InChI=1S/C24H10N6S2/c1-27-24(28-2)21-10-19(16-6-4-8-30-14-16)23(32-21)22-18(15-5-3-7-29-13-15)9-20(31-22)17(11-25)12-26/h3-10,13-14H/b23-22+.
What are the key properties of 2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile?
2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile has a molecular weight of 446.52 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[5-(diisocyanomethylidene)-3-pyridin-3-ylthiophen-2-ylidene]-4-pyridin-3-ylthiophen-2-ylidene]propanedinitrile is sourced from PubChem (CID 171734471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).