(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

C32H18N6O — CID 168736221

About (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

(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 (PubChem CID 168736221) has the molecular formula C32H18N6O and a molecular weight of 502.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 168736221
• Molecular Formula: C32H18N6O
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.15
• IUPAC Name: (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
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2nc3c(cc(-c4ccc([N+]#[C-])cc4)n3C)n2-c2ccccc2)\C(=O)c2ccccc2\1
• InChI: InChI=1S/C32H18N6O/c1-34-21-15-13-20(14-16-21)27-18-28-32(37(27)3)36-29(38(28)22-9-5-4-6-10-22)17-25-30(26(19-33)35-2)23-11-7-8-12-24(23)31(25)39/h4-18H,3H3/b25-17-,30-26-
• InChIKey: KBYWETODEKTZDR-USABXADZSA-N
• XLogP: 7.02
• TPSA: 72.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [C-]#[N+]/C(C#N)=C1C(=C\c2nc3c(cc(-c4ccc([N+]#[C-])cc4)n3C)n2-c2ccccc2)\C(=O)c2ccccc2\1.

What is the InChIKey of (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?

The InChIKey is KBYWETODEKTZDR-USABXADZSA-N. The full InChI is InChI=1S/C32H18N6O/c1-34-21-15-13-20(14-16-21)27-18-28-32(37(27)3)36-29(38(28)22-9-5-4-6-10-22)17-25-30(26(19-33)35-2)23-11-7-8-12-24(23)31(25)39/h4-18H,3H3/b25-17-,30-26-.

What are the key properties of (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?

(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 has a molecular weight of 502.54 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 168736221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).