2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole

C42H30N10O2 — CID 140985216

About 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole

2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole (PubChem CID 140985216) has the molecular formula C42H30N10O2 and a molecular weight of 706.77 g/mol. Its IUPAC name is 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole
• PubChem CID: 140985216
• Molecular Formula: C42H30N10O2
• Molecular Weight: 706.77 g/mol
• Exact Mass: 706.26
• IUPAC Name: 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole
• SMILES: C=CN1C(C=C)(c2cccc3ccccc23)OC2=C(c3ccnnn3)C(c3ncccn3)=C(c3cccnn3)C(c3cnccn3)(c3ccco3)C21C=C
• InChI: InChI=1S/C42H30N10O2/c1-4-40-38(54-41(5-2,52(40)6-3)30-16-9-14-28-13-7-8-15-29(28)30)35(31-19-23-48-51-50-31)36(39-45-20-12-21-46-39)37(32-17-10-22-47-49-32)42(40,34-18-11-26-53-34)33-27-43-24-25-44-33/h4-27H,1-3H2
• InChIKey: RDEOSRIMSYPUHU-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 141.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.77
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole?

The IUPAC name of 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole (CID 140985216) is 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole.

What is the SMILES notation for 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole?

The canonical SMILES for 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole is C=CN1C(C=C)(c2cccc3ccccc23)OC2=C(c3ccnnn3)C(c3ncccn3)=C(c3cccnn3)C(c3cnccn3)(c3ccco3)C21C=C.

What is the InChIKey of 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole?

The InChIKey is RDEOSRIMSYPUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N10O2/c1-4-40-38(54-41(5-2,52(40)6-3)30-16-9-14-28-13-7-8-15-29(28)30)35(31-19-23-48-51-50-31)36(39-45-20-12-21-46-39)37(32-17-10-22-47-49-32)42(40,34-18-11-26-53-34)33-27-43-24-25-44-33/h4-27H,1-3H2.

What are the key properties of 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole?

2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole has a molecular weight of 706.77 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a-tris(ethenyl)-4-(furan-2-yl)-2-naphthalen-1-yl-4-pyrazin-2-yl-5-pyridazin-3-yl-6-pyrimidin-2-yl-7-(triazin-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 140985216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).