1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium

C118H124N4+4 — CID 162212615

About 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium

1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium (PubChem CID 162212615) has the molecular formula C118H124N4+4 and a molecular weight of 1607.37 g/mol. Its IUPAC name is 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium
• PubChem CID: 162212615
• Molecular Formula: C118H124N4+4
• Molecular Weight: 1607.37 g/mol
• Exact Mass: 1606.04
• IUPAC Name: 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium
• SMILES: Cc1cc[n+](C)c(-c2cc3c(cc2C)C(C)(C)C(C)(C)c2c-3ccc3cc(C)ccc23)c1.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C)cc[n+]2C)c2c1-c1cc3ccc(C)cc3cc1C(C)(C)C2(C)C.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C)cc[n+]2C)c2c1-c1cc3ccc(C)cc3cc1CC2.[2H]C([2H])([2H])c1ccc2c3c(ccc2c1)CCc1c-3ccc(C)c1-c1cc(C)cc[n+]1C
• InChI: InChI=1S/C32H36N.C31H34N.C28H28N.C27H26N/c1-19-10-11-23-17-25-26(18-24(23)14-19)31(5,6)32(7,8)30-28(25)21(3)16-22(4)29(30)27-15-20(2)12-13-33(27)9;1-19-9-11-23-22(15-19)10-12-24-26-18-25(28-16-20(2)13-14-32(28)8)21(3)17-27(26)30(4,5)31(6,7)29(23)24;1-17-6-7-21-16-25-22(15-23(21)12-17)8-9-24-27(25)19(3)14-20(4)28(24)26-13-18(2)10-11-29(26)5;1-17-5-10-22-21(15-17)8-7-20-9-12-23-24(27(20)22)11-6-19(3)26(23)25-16-18(2)13-14-28(25)4/h10-18H,1-9H3;9-18H,1-8H3;6-7,10-16H,8-9H2,1-5H3;5-8,10-11,13-16H,9,12H2,1-4H3/q4*+1/i3D3;;3D3;1D3
• InChIKey: MMGGPNNGRKPAOI-VIFHVACCSA-N
• XLogP: 27.65
• TPSA: 15.52 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1607.37
LogP ≤ 5	27.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium?

The IUPAC name of 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium (CID 162212615) is 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium.

What is the SMILES notation for 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium?

The canonical SMILES for 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium is Cc1cc[n+](C)c(-c2cc3c(cc2C)C(C)(C)C(C)(C)c2c-3ccc3cc(C)ccc23)c1.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C)cc[n+]2C)c2c1-c1cc3ccc(C)cc3cc1C(C)(C)C2(C)C.[2H]C([2H])([2H])c1cc(C)c(-c2cc(C)cc[n+]2C)c2c1-c1cc3ccc(C)cc3cc1CC2.[2H]C([2H])([2H])c1ccc2c3c(ccc2c1)CCc1c-3ccc(C)c1-c1cc(C)cc[n+]1C.

What is the InChIKey of 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium?

The InChIKey is MMGGPNNGRKPAOI-VIFHVACCSA-N. The full InChI is InChI=1S/C32H36N.C31H34N.C28H28N.C27H26N/c1-19-10-11-23-17-25-26(18-24(23)14-19)31(5,6)32(7,8)30-28(25)21(3)16-22(4)29(30)27-15-20(2)12-13-33(27)9;1-19-9-11-23-22(15-19)10-12-24-26-18-25(28-16-20(2)13-14-32(28)8)21(3)17-27(26)30(4,5)31(6,7)29(23)24;1-17-6-7-21-16-25-22(15-23(21)12-17)8-9-24-27(25)19(3)14-20(4)28(24)26-13-18(2)10-11-29(26)5;1-17-5-10-22-21(15-17)8-7-20-9-12-23-24(27(20)22)11-6-19(3)26(23)25-16-18(2)13-14-28(25)4/h10-18H,1-9H3;9-18H,1-8H3;6-7,10-16H,8-9H2,1-5H3;5-8,10-11,13-16H,9,12H2,1-4H3/q4*+1/i3D3;;3D3;1D3.

What are the key properties of 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium?

1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium has a molecular weight of 1607.37 g/mol, XLogP of 27.65, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-2-[10-methyl-3-(trideuteriomethyl)-7,8-dihydrobenzo[c]phenanthren-9-yl]pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)-5,6-dihydrobenzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium;2-(2,8,11,11,12,12-hexamethylchrysen-3-yl)-1,4-dimethylpyridin-1-ium;2-[3,5,5,6,6,9-hexamethyl-1-(trideuteriomethyl)benzo[a]anthracen-4-yl]-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 162212615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).