2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile

C26H25N5 — CID 140826510

About 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile

2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile (PubChem CID 140826510) has the molecular formula C26H25N5 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile
• PubChem CID: 140826510
• Molecular Formula: C26H25N5
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.21
• IUPAC Name: 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)nc(-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1
• InChI: InChI=1S/C26H25N5/c1-24(2)19-10-8-16(12-20(19)25(3,4)26(24,5)6)21-11-9-17(15-29-21)23-30-18(14-27)13-22(28-7)31-23/h8-13,15H,1-6H3
• InChIKey: TYRWQFMPEOSXOU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 66.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile?

The IUPAC name of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile (CID 140826510) is 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile.

What is the SMILES notation for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile?

The canonical SMILES for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile is [C-]#[N+]c1cc(C#N)nc(-c2ccc(-c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)nc2)n1.

What is the InChIKey of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile?

The InChIKey is TYRWQFMPEOSXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5/c1-24(2)19-10-8-16(12-20(19)25(3,4)26(24,5)6)21-11-9-17(15-29-21)23-30-18(14-27)13-22(28-7)31-23/h8-13,15H,1-6H3.

What are the key properties of 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile?

2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile has a molecular weight of 407.52 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile is sourced from PubChem (CID 140826510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).