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

C125H116N8O4+4 — CID 163524977

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

4-(1-deuteriocyclopentyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (PubChem CID 163524977) has the molecular formula C125H116N8O4+4 and a molecular weight of 1823.53 g/mol. Its IUPAC name is 4-(1-deuteriocyclopentyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1-deuteriocyclopentyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• PubChem CID: 163524977
• Molecular Formula: C125H116N8O4+4
• Molecular Weight: 1823.53 g/mol
• Exact Mass: 1822.09
• IUPAC Name: 4-(1-deuteriocyclopentyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C([2H])(C)C([2H])([2H])[2H])cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C([2H])([2H])C(C)(C)C)cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C([2H])([2H])C(C)C)cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C5([2H])CCCC5)cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H]
• InChI: InChI=1S/C32H29N2O.C32H31N2O.C31H29N2O.C30H27N2O/c1-20-14-15-25-26-16-17-27(33-3)30(23-12-6-5-7-13-23)32(26)35-31(25)29(20)28-19-24(18-21(2)34(28)4)22-10-8-9-11-22;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;1-19(2)16-22-17-21(4)33(6)27(18-22)28-20(3)12-13-24-25-14-15-26(32-5)29(31(25)34-30(24)28)23-10-8-7-9-11-23;1-18(2)22-16-20(4)32(6)26(17-22)27-19(3)12-13-23-24-14-15-25(31-5)28(30(24)33-29(23)27)21-10-8-7-9-11-21/h5-7,12-19,22H,8-11H2,1-2,4H3;8-18H,19H2,1-5,7H3;7-15,17-19H,16H2,1-4,6H3;7-18H,1-4,6H3/q4*+1/i5D,6D,7D,12D,13D,22D;8D,9D,10D,11D,12D,19D2;7D,8D,9D,10D,11D,16D2;1D3,7D,8D,9D,10D,11D,18D
• InChIKey: NIWDPSZOKWIAOE-UIICLNMTSA-N
• XLogP: 33.22
• TPSA: 85.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1823.53
LogP ≤ 5	33.22
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 4-(1-deuteriocyclopentyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The IUPAC name of 4-(1-deuteriocyclopentyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (CID 163524977) is 4-(1-deuteriocyclopentyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

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

The canonical SMILES for 4-(1-deuteriocyclopentyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is [2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C([2H])(C)C([2H])([2H])[2H])cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C([2H])([2H])C(C)(C)C)cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C([2H])([2H])C(C)C)cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cc(C5([2H])CCCC5)cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].

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

The InChIKey is NIWDPSZOKWIAOE-UIICLNMTSA-N. The full InChI is InChI=1S/C32H29N2O.C32H31N2O.C31H29N2O.C30H27N2O/c1-20-14-15-25-26-16-17-27(33-3)30(23-12-6-5-7-13-23)32(26)35-31(25)29(20)28-19-24(18-21(2)34(28)4)22-10-8-9-11-22;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;1-19(2)16-22-17-21(4)33(6)27(18-22)28-20(3)12-13-24-25-14-15-26(32-5)29(31(25)34-30(24)28)23-10-8-7-9-11-23;1-18(2)22-16-20(4)32(6)26(17-22)27-19(3)12-13-23-24-14-15-25(31-5)28(30(24)33-29(23)27)21-10-8-7-9-11-21/h5-7,12-19,22H,8-11H2,1-2,4H3;8-18H,19H2,1-5,7H3;7-15,17-19H,16H2,1-4,6H3;7-18H,1-4,6H3/q4*+1/i5D,6D,7D,12D,13D,22D;8D,9D,10D,11D,12D,19D2;7D,8D,9D,10D,11D,16D2;1D3,7D,8D,9D,10D,11D,18D.

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

4-(1-deuteriocyclopentyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium has a molecular weight of 1823.53 g/mol, XLogP of 33.22, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-deuteriocyclopentyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 163524977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).