3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium

C157H149N10O5+5 — CID 163563800

About 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium

3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium (PubChem CID 163563800) has the molecular formula C157H149N10O5+5 and a molecular weight of 2281.14 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium.

Molecular Properties

• Compound Name: 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium
• PubChem CID: 163563800
• Molecular Formula: C157H149N10O5+5
• Molecular Weight: 2281.14 g/mol
• Exact Mass: 2279.33
• IUPAC Name: 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C(C)C)c(C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C)c(C(C)C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(CC(C)(C)C)cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4ccc(CC(C)(C)C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4ccc(CC(C)C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H]
• InChI: InChI=1S/2C32H31N2O.3C31H29N2O/c1-20-13-15-24-25-16-17-26(33-6)29(22-11-9-8-10-12-22)31(25)35-30(24)28(20)27-18-14-23(19-32(3,4)5)21(2)34(27)7;1-20-13-14-24-25-15-16-26(33-6)29(23-11-9-8-10-12-23)31(25)35-30(24)28(20)27-18-22(19-32(3,4)5)17-21(2)34(27)7;1-18(2)25-17-27(33(7)21(5)20(25)4)28-19(3)13-14-23-24-15-16-26(32-6)29(31(24)34-30(23)28)22-11-9-8-10-12-22;1-18(2)27-20(4)17-26(33(7)21(27)5)28-19(3)13-14-23-24-15-16-25(32-6)29(31(24)34-30(23)28)22-11-9-8-10-12-22;1-19(2)18-23-13-17-27(33(6)21(23)4)28-20(3)12-14-24-25-15-16-26(32-5)29(31(25)34-30(24)28)22-10-8-7-9-11-22/h2*8-18H,19H2,1-5,7H3;2*8-18H,1-5,7H3;7-17,19H,18H2,1-4,6H3/q5*+1/i4*8D,9D,10D,11D,12D;7D,8D,9D,10D,11D
• InChIKey: BBHAETUWJRTFSE-JLVIHJLQSA-N
• XLogP: 41.80
• TPSA: 106.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2281.14
LogP ≤ 5	41.80
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium?

The IUPAC name of 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium (CID 163563800) is 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium.

What is the SMILES notation for 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium?

The canonical SMILES for 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium is [2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C(C)C)c(C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C)c(C(C)C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(CC(C)(C)C)cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4ccc(CC(C)(C)C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4ccc(CC(C)C)c(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].

What is the InChIKey of 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium?

The InChIKey is BBHAETUWJRTFSE-JLVIHJLQSA-N. The full InChI is InChI=1S/2C32H31N2O.3C31H29N2O/c1-20-13-15-24-25-16-17-26(33-6)29(22-11-9-8-10-12-22)31(25)35-30(24)28(20)27-18-14-23(19-32(3,4)5)21(2)34(27)7;1-20-13-14-24-25-15-16-26(33-6)29(23-11-9-8-10-12-23)31(25)35-30(24)28(20)27-18-22(19-32(3,4)5)17-21(2)34(27)7;1-18(2)25-17-27(33(7)21(5)20(25)4)28-19(3)13-14-23-24-15-16-26(32-6)29(31(24)34-30(23)28)22-11-9-8-10-12-22;1-18(2)27-20(4)17-26(33(7)21(27)5)28-19(3)13-14-23-24-15-16-25(32-6)29(31(24)34-30(23)28)22-11-9-8-10-12-22;1-19(2)18-23-13-17-27(33(6)21(23)4)28-20(3)12-14-24-25-15-16-26(32-5)29(31(25)34-30(24)28)22-10-8-7-9-11-22/h2*8-18H,19H2,1-5,7H3;2*8-18H,1-5,7H3;7-17,19H,18H2,1-4,6H3/q5*+1/i4*8D,9D,10D,11D,12D;7D,8D,9D,10D,11D.

What are the key properties of 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium?

3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium has a molecular weight of 2281.14 g/mol, XLogP of 41.80, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,2-dimethylpropyl)-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethylpyridin-1-ium;4-(2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,3-trimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethyl-3-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 163563800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).