(E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile

C59H59N9O — CID 158736978

IUPAC(E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile
SMILESCN1/C(=C/C=C(C#N)C#N)C(C)(C)c2ccccc21.CN1/C(=C\C=C(/C#N)c2nc3ccccc3[nH]2)C(C)(C)c2ccccc21.COc1ccc(/N=C/C=C2\N(C)c3c(C)cccc3C2(C)C)cc1
InChIInChI=1S/C22H20N4.C21H24N2O.C16H15N3/c1-22(2)16-8-4-7-11-19(16)26(3)20(22)13-12-15(14-23)21-24-17-9-5-6-10-18(17)25-21;1-15-7-6-8-18-20(15)23(4)19(21(18,2)3)13-14-22-16-9-11-17(24-5)12-10-16;1-16(2)13-6-4-5-7-14(13)19(3)15(16)9-8-12(10-17)11-18/h4-13H,1-3H3,(H,24,25);6-14H,1-5H3;4-9H,1-3H3/b15-12+,20-13-;19-13-,22-14+;15-9+
InChIKeyILUMHSKANKNEOS-RVKIRPOGSA-N
MW910.18 g/mol
LogP13.07
Rot. Bonds6

About (E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile

(E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile (PubChem CID 158736978) has the molecular formula C59H59N9O and a molecular weight of 910.18 g/mol. Its IUPAC name is (E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile.

Molecular Properties

Compound Name(E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile
PubChem CID158736978
Molecular FormulaC59H59N9O
Molecular Weight910.18 g/mol
Exact Mass909.48
IUPAC Name(E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile
SMILESCN1/C(=C/C=C(C#N)C#N)C(C)(C)c2ccccc21.CN1/C(=C\C=C(/C#N)c2nc3ccccc3[nH]2)C(C)(C)c2ccccc21.COc1ccc(/N=C/C=C2\N(C)c3c(C)cccc3C2(C)C)cc1
InChIInChI=1S/C22H20N4.C21H24N2O.C16H15N3/c1-22(2)16-8-4-7-11-19(16)26(3)20(22)13-12-15(14-23)21-24-17-9-5-6-10-18(17)25-21;1-15-7-6-8-18-20(15)23(4)19(21(18,2)3)13-14-22-16-9-11-17(24-5)12-10-16;1-16(2)13-6-4-5-7-14(13)19(3)15(16)9-8-12(10-17)11-18/h4-13H,1-3H3,(H,24,25);6-14H,1-5H3;4-9H,1-3H3/b15-12+,20-13-;19-13-,22-14+;15-9+
InChIKeyILUMHSKANKNEOS-RVKIRPOGSA-N
XLogP13.07
TPSA131.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.18
LogP ≤ 513.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile with MolForge

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Related Compounds

N-[(Z)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]-1H-benzimidazol-2-amine
CID 6161658
(2Z)-N-(4-tert-butylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 2334878
2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile
CID 3839843
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
(4-methoxyphenyl)-methyl-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 72728773
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile
CID 5359173
(E)-2-(1H-benzimidazol-2-yl)-3-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]prop-2-enenitrile
CID 50858026
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
6-[2-(1,3,3-trimethylindol-2-ylidene)ethylideneamino]-3H-1,3-benzoxazol-2-one
CID 1205751
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794

Frequently Asked Questions

What is the IUPAC name of (E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile?
The IUPAC name of (E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile (CID 158736978) is (E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile.
What is the SMILES notation for (E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile?
The canonical SMILES for (E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile is CN1/C(=C/C=C(C#N)C#N)C(C)(C)c2ccccc21.CN1/C(=C\C=C(/C#N)c2nc3ccccc3[nH]2)C(C)(C)c2ccccc21.COc1ccc(/N=C/C=C2\N(C)c3c(C)cccc3C2(C)C)cc1.
What is the InChIKey of (E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile?
The InChIKey is ILUMHSKANKNEOS-RVKIRPOGSA-N. The full InChI is InChI=1S/C22H20N4.C21H24N2O.C16H15N3/c1-22(2)16-8-4-7-11-19(16)26(3)20(22)13-12-15(14-23)21-24-17-9-5-6-10-18(17)25-21;1-15-7-6-8-18-20(15)23(4)19(21(18,2)3)13-14-22-16-9-11-17(24-5)12-10-16;1-16(2)13-6-4-5-7-14(13)19(3)15(16)9-8-12(10-17)11-18/h4-13H,1-3H3,(H,24,25);6-14H,1-5H3;4-9H,1-3H3/b15-12+,20-13-;19-13-,22-14+;15-9+.
What are the key properties of (E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile?
(E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile has a molecular weight of 910.18 g/mol, XLogP of 13.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4Z)-2-(1H-benzimidazol-2-yl)-4-(1,3,3-trimethylindol-2-ylidene)but-2-enenitrile;(2Z)-N-(4-methoxyphenyl)-2-(1,3,3,7-tetramethylindol-2-ylidene)ethanimine;2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile is sourced from PubChem (CID 158736978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).