1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile

C26H28N5+ — CID 87445812

IUPAC1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile
SMILESCCN1C(=CC=C2CC[n+]3c2n(CC)c2ccccc23)N(CC)c2cc(C#N)ccc21
InChIInChI=1S/C26H28N5/c1-4-28-23-13-11-19(18-27)17-24(23)29(5-2)25(28)14-12-20-15-16-31-22-10-8-7-9-21(22)30(6-3)26(20)31/h7-14,17H,4-6,15-16H2,1-3H3/q+1
InChIKeyNAJCHBAQYURWNN-UHFFFAOYSA-N
MW410.55 g/mol
LogP4.82
Rot. Bonds4

About 1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile

1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile (PubChem CID 87445812) has the molecular formula C26H28N5+ and a molecular weight of 410.55 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile
PubChem CID87445812
Molecular FormulaC26H28N5+
Molecular Weight410.55 g/mol
Exact Mass410.23
IUPAC Name1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile
SMILESCCN1C(=CC=C2CC[n+]3c2n(CC)c2ccccc23)N(CC)c2cc(C#N)ccc21
InChIInChI=1S/C26H28N5/c1-4-28-23-13-11-19(18-27)17-24(23)29(5-2)25(28)14-12-20-15-16-31-22-10-8-7-9-21(22)30(6-3)26(20)31/h7-14,17H,4-6,15-16H2,1-3H3/q+1
InChIKeyNAJCHBAQYURWNN-UHFFFAOYSA-N
XLogP4.82
TPSA39.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3-[2-(3-ethyl-5,6-dimethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-6-carbonitrile
CID 87445602
N-[4-[4-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-2,3-dihydro-1H-pyrido[1,2-a]benzimidazol-10-ium-5-yl]butylsulfonyl]acetamide iodide
CID 87446044
3-ethyl-2-[2-(16-ethyl-16-aza-11-azoniatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15)-hexaen-14-ylidene)ethylidene]-1,3-thiazolidine
CID 58701071
2-[3-[5-cyano-3-(2-ethoxyethyl)-1-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-ethoxyethyl)-1-ethylbenzimidazole-5-carbonitrile
CID 3934907
10-ethylphenoxazine-3,7-dicarbonitrile
CID 102137564
4-[(2Z)-6-cyano-2-[(Z)-3-[5-cyano-1-ethyl-3-(4-sulfobutyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonate
CID 137241656
1-ethyl-4-methyl-2-oxo-3H-quinoxaline-6-carbonitrile
CID 117007192
4-ethyl-1-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007059
10-ethylphenothiazine-3,7-dicarbonitrile
CID 102137562
2-chloro-1,3-diethyl-2H-benzimidazole-5-carbonitrile
CID 67082036
3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 17017814
N-[3-[2-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)ethylidene]-4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-4-ium-7-yl]acetamide iodide
CID 87445575

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile?
The IUPAC name of 1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile (CID 87445812) is 1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile.
What is the SMILES notation for 1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile?
The canonical SMILES for 1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile is CCN1C(=CC=C2CC[n+]3c2n(CC)c2ccccc23)N(CC)c2cc(C#N)ccc21.
What is the InChIKey of 1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile?
The InChIKey is NAJCHBAQYURWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N5/c1-4-28-23-13-11-19(18-27)17-24(23)29(5-2)25(28)14-12-20-15-16-31-22-10-8-7-9-21(22)30(6-3)26(20)31/h7-14,17H,4-6,15-16H2,1-3H3/q+1.
What are the key properties of 1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile?
1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile has a molecular weight of 410.55 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-(4-ethyl-1,2-dihydropyrrolo[1,2-a]benzimidazol-9-ium-3-ylidene)ethylidene]benzimidazole-5-carbonitrile is sourced from PubChem (CID 87445812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).