2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile

C38H27N5O2 — CID 76646203

About 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile

2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile (PubChem CID 76646203) has the molecular formula C38H27N5O2 and a molecular weight of 585.67 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 76646203
• Molecular Formula: C38H27N5O2
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=C1C=C(C(C)(C)C)OC2=C1OC(C=Cc1ccc(N(c3ccccc3)c3ccccc3)cc1)=CC2=C(C#N)[N+]#[C-]
• InChI: InChI=1S/C38H27N5O2/c1-38(2,3)35-23-32(34(25-40)42-5)36-37(45-35)31(33(24-39)41-4)22-30(44-36)21-18-26-16-19-29(20-17-26)43(27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-23H,1-3H3
• InChIKey: VXZBBVUHKLHHTQ-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 78.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	9.65
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile (CID 76646203) is 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C(C)(C)C)OC2=C1OC(C=Cc1ccc(N(c3ccccc3)c3ccccc3)cc1)=CC2=C(C#N)[N+]#[C-].

What is the InChIKey of 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile?

The InChIKey is VXZBBVUHKLHHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N5O2/c1-38(2,3)35-23-32(34(25-40)42-5)36-37(45-35)31(33(24-39)41-4)22-30(44-36)21-18-26-16-19-29(20-17-26)43(27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-23H,1-3H3.

What are the key properties of 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile?

2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile has a molecular weight of 585.67 g/mol, XLogP of 9.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 76646203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).