2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

C34H19N7 — CID 168736188

IUPAC2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2nc3c(cc(-c4ccccc4)n3C)n2-c2ccccc2)\C(=C(C#N)C#N)c2ccccc2\1
InChIInChI=1S/C34H19N7/c1-38-28(21-37)33-26-16-10-9-15-25(26)32(23(19-35)20-36)27(33)17-31-39-34-30(41(31)24-13-7-4-8-14-24)18-29(40(34)2)22-11-5-3-6-12-22/h3-18H,2H3/b27-17-,33-28-
InChIKeyJGLXTWYVEBYCEL-CSUUDBONSA-N
MW525.58 g/mol
LogP7.08
Rot. Bonds3

About 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile

2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (PubChem CID 168736188) has the molecular formula C34H19N7 and a molecular weight of 525.58 g/mol. Its IUPAC name is 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
PubChem CID168736188
Molecular FormulaC34H19N7
Molecular Weight525.58 g/mol
Exact Mass525.17
IUPAC Name2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2nc3c(cc(-c4ccccc4)n3C)n2-c2ccccc2)\C(=C(C#N)C#N)c2ccccc2\1
InChIInChI=1S/C34H19N7/c1-38-28(21-37)33-26-16-10-9-15-25(26)32(23(19-35)20-36)27(33)17-31-39-34-30(41(31)24-13-7-4-8-14-24)18-29(40(34)2)22-11-5-3-6-12-22/h3-18H,2H3/b27-17-,33-28-
InChIKeyJGLXTWYVEBYCEL-CSUUDBONSA-N
XLogP7.08
TPSA98.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile
CID 168736221
2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]oxazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 168736323
(2Z)-2-[(2Z)-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 168735975
(5Z)-1-ethyl-4-methyl-5-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 168735615
(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-1-phenylthieno[2,3-d]imidazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile
CID 168735635
2-[[5-(4-fluorophenyl)-4-methyl-1-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736354
2-[(2Z)-2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170174804
2-[(26E)-26-[cyano(isocyano)methylidene]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6,8,10,13,16,18,20,22,24,27-tridecaen-12-ylidene]propanedinitrile
CID 171050901
2-[3-(dicyanomethylidene)-2-[(4-formyl-1,2,5-trimethylpyrrol-3-yl)methylidene]inden-1-ylidene]propanedinitrile
CID 14573027
2-[(2Z)-2-[[15-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-2,11-difluoro-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]-3-sulfanylideneinden-1-ylidene]propanedinitrile
CID 148634809
2-[(4Z)-4-[cyano(isocyano)methylidene]-2-(2,6-dimethyl-4-pyridinyl)-3-hydroxycyclobut-2-en-1-ylidene]propanedinitrile
CID 137092650
(9E)-9-[cyano(isocyano)methylidene]-7-(3-phenylphenyl)indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 172528137

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile (CID 168736188) is 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is [C-]#[N+]/C(C#N)=C1C(=C/c2nc3c(cc(-c4ccccc4)n3C)n2-c2ccccc2)\C(=C(C#N)C#N)c2ccccc2\1.
What is the InChIKey of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
The InChIKey is JGLXTWYVEBYCEL-CSUUDBONSA-N. The full InChI is InChI=1S/C34H19N7/c1-38-28(21-37)33-26-16-10-9-15-25(26)32(23(19-35)20-36)27(33)17-31-39-34-30(41(31)24-13-7-4-8-14-24)18-29(40(34)2)22-11-5-3-6-12-22/h3-18H,2H3/b27-17-,33-28-.
What are the key properties of 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile?
2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile has a molecular weight of 525.58 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,3Z)-3-[cyano(isocyano)methylidene]-2-[(4-methyl-1,5-diphenylpyrrolo[2,3-d]imidazol-2-yl)methylidene]inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 168736188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).