2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium

C92H84N8O4+4 — CID 158796437

About 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium

2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium (PubChem CID 158796437) has the molecular formula C92H84N8O4+4 and a molecular weight of 1365.74 g/mol. Its IUPAC name is 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
• PubChem CID: 158796437
• Molecular Formula: C92H84N8O4+4
• Molecular Weight: 1365.74 g/mol
• Exact Mass: 1364.66
• IUPAC Name: 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
• SMILES: [C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1c(C(C)C)cccc12.[C-]#[N+]c1cc(C(C)C)c2oc3cc(C)c(-c4cccc[n+]4C)cc3c2c1.[C-]#[N+]c1ccc(C(C)C)c2oc3cc(C)c(-c4cccc[n+]4C)cc3c12.[C-]#[N+]c1ccc2c(oc3cc(C)c(-c4cccc[n+]4C)cc32)c1C(C)C
• InChI: InChI=1S/4C23H21N2O/c1-14(2)16-9-8-10-17-18-13-15(3)20(19-11-6-7-12-25(19)5)21(24-4)23(18)26-22(16)17;1-14(2)22-19(24-4)10-9-16-18-13-17(20-8-6-7-11-25(20)5)15(3)12-21(18)26-23(16)22;1-14(2)16-9-10-19(24-4)22-18-13-17(20-8-6-7-11-25(20)5)15(3)12-21(18)26-23(16)22;1-14(2)17-11-16(24-4)12-20-19-13-18(21-8-6-7-9-25(21)5)15(3)10-22(19)26-23(17)20/h4*6-14H,1-3,5H3/q4*+1
• InChIKey: CVMLBYCIUGMCMV-UHFFFAOYSA-N
• XLogP: 24.24
• TPSA: 85.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1365.74
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?

The IUPAC name of 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium (CID 158796437) is 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium.

What is the SMILES notation for 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?

The canonical SMILES for 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1c(-c2cccc[n+]2C)c(C)cc2c1oc1c(C(C)C)cccc12.[C-]#[N+]c1cc(C(C)C)c2oc3cc(C)c(-c4cccc[n+]4C)cc3c2c1.[C-]#[N+]c1ccc(C(C)C)c2oc3cc(C)c(-c4cccc[n+]4C)cc3c12.[C-]#[N+]c1ccc2c(oc3cc(C)c(-c4cccc[n+]4C)cc32)c1C(C)C.

What is the InChIKey of 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?

The InChIKey is CVMLBYCIUGMCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C23H21N2O/c1-14(2)16-9-8-10-17-18-13-15(3)20(19-11-6-7-12-25(19)5)21(24-4)23(18)26-22(16)17;1-14(2)22-19(24-4)10-9-16-18-13-17(20-8-6-7-11-25(20)5)15(3)12-21(18)26-23(16)22;1-14(2)16-9-10-19(24-4)22-18-13-17(20-8-6-7-11-25(20)5)15(3)12-21(18)26-23(16)22;1-14(2)17-11-16(24-4)12-20-19-13-18(21-8-6-7-9-25(21)5)15(3)10-22(19)26-23(17)20/h4*6-14H,1-3,5H3/q4*+1.

What are the key properties of 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium?

2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium has a molecular weight of 1365.74 g/mol, XLogP of 24.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-isocyano-2-methyl-6-propan-2-yldibenzofuran-3-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(8-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium;2-(9-isocyano-3-methyl-6-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 158796437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).