4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium

C126H118N8O4+4 — CID 163598520

About 4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium

4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium (PubChem CID 163598520) has the molecular formula C126H118N8O4+4 and a molecular weight of 1818.44 g/mol. Its IUPAC name is 4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
• PubChem CID: 163598520
• Molecular Formula: C126H118N8O4+4
• Molecular Weight: 1818.44 g/mol
• Exact Mass: 1816.99
• IUPAC Name: 4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)cc1C)C(C)(C)C.[2H]C([2H])(c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)cc1C)C(C)C.[2H]C1(c2cc[n+](C)c(-c3c(C)ccc4c3oc3c(-c5ccccc5)c([N+]#[C-])ccc34)c2)CCCC1
• InChI: InChI=1S/2C32H31N2O.C31H27N2O.C31H29N2O/c1-20-13-14-24-25-15-16-26(33-6)29(22-11-9-8-10-12-22)31(25)35-30(24)28(20)27-17-23(18-32(3,4)5)21(2)19-34(27)7;1-20-13-14-24-25-15-16-26(33-6)29(22-11-9-8-10-12-22)31(25)35-30(24)28(20)27-17-21(2)23(19-34(27)7)18-32(3,4)5;1-20-13-14-24-25-15-16-26(32-2)29(22-11-5-4-6-12-22)31(25)34-30(24)28(20)27-19-23(17-18-33(27)3)21-9-7-8-10-21;1-19(2)16-23-18-33(6)27(17-21(23)4)28-20(3)12-13-24-25-14-15-26(32-5)29(31(25)34-30(24)28)22-10-8-7-9-11-22/h2*8-17,19H,18H2,1-5,7H3;4-6,11-19,21H,7-10H2,1,3H3;7-15,17-19H,16H2,1-4,6H3/q4*+1/i2D3,18D2;18D2;21D;16D2
• InChIKey: XFGHCDACZQPKFI-UORZNGGHSA-N
• XLogP: 33.37
• TPSA: 85.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1818.44
LogP ≤ 5	33.37
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-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium?

The IUPAC name of 4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium (CID 163598520) is 4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium.

What is the SMILES notation for 4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium?

The canonical SMILES for 4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)cc1C([2H])([2H])C(C)(C)C.[2H]C([2H])(c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)cc1C)C(C)(C)C.[2H]C([2H])(c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccccc4)c([N+]#[C-])ccc23)cc1C)C(C)C.[2H]C1(c2cc[n+](C)c(-c3c(C)ccc4c3oc3c(-c5ccccc5)c([N+]#[C-])ccc34)c2)CCCC1.

What is the InChIKey of 4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium?

The InChIKey is XFGHCDACZQPKFI-UORZNGGHSA-N. The full InChI is InChI=1S/2C32H31N2O.C31H27N2O.C31H29N2O/c1-20-13-14-24-25-15-16-26(33-6)29(22-11-9-8-10-12-22)31(25)35-30(24)28(20)27-17-23(18-32(3,4)5)21(2)19-34(27)7;1-20-13-14-24-25-15-16-26(33-6)29(22-11-9-8-10-12-22)31(25)35-30(24)28(20)27-17-21(2)23(19-34(27)7)18-32(3,4)5;1-20-13-14-24-25-15-16-26(32-2)29(22-11-5-4-6-12-22)31(25)34-30(24)28(20)27-19-23(17-18-33(27)3)21-9-7-8-10-21;1-19(2)16-23-18-33(6)27(17-21(23)4)28-20(3)12-13-24-25-14-15-26(32-5)29(31(25)34-30(24)28)22-10-8-7-9-11-22/h2*8-17,19H,18H2,1-5,7H3;4-6,11-19,21H,7-10H2,1,3H3;7-15,17-19H,16H2,1-4,6H3/q4*+1/i2D3,18D2;18D2;21D;16D2.

What are the key properties of 4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium?

4-(1-deuteriocyclopentyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium has a molecular weight of 1818.44 g/mol, XLogP of 33.37, 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-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 163598520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).