2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium

C31H33N2O+ — CID 176822832

IUPAC2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium
SMILES[2H]C([2H])([2H])c1n[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)c2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C31H33N2O/c1-18-12-14-23-22-15-13-20-10-8-9-11-21(20)28(22)34-29(23)24(18)27-26-25(19(2)32-33(27)7)30(3,4)16-17-31(26,5)6/h8-15H,16-17H2,1-7H3/q+1/i2D3
InChIKeyQACOFAMPAMAYDE-BMSJAHLVSA-N
MW452.64 g/mol
LogP7.59
Rot. Bonds2

About 2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium

2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium (PubChem CID 176822832) has the molecular formula C31H33N2O+ and a molecular weight of 452.64 g/mol. Its IUPAC name is 2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium.

Molecular Properties

Compound Name2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium
PubChem CID176822832
Molecular FormulaC31H33N2O+
Molecular Weight452.64 g/mol
Exact Mass452.28
IUPAC Name2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium
SMILES[2H]C([2H])([2H])c1n[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)c2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C31H33N2O/c1-18-12-14-23-22-15-13-20-10-8-9-11-21(20)28(22)34-29(23)24(18)27-26-25(19(2)32-33(27)7)30(3,4)16-17-31(26,5)6/h8-15H,16-17H2,1-7H3/q+1/i2D3
InChIKeyQACOFAMPAMAYDE-BMSJAHLVSA-N
XLogP7.59
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7,7,10,10-pentamethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-8,9-dihydrobenzo[f]isoquinolin-3-ium
CID 176822878
9-methyl-10-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]quinoline
CID 176822477
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044129
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)imidazole
CID 170111816
10-methylnaphtho[1,2-b][1]benzofuran
CID 58510874
3-methyl-4-(3,5,5,8,8-pentamethyl-6,7-dihydroquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]quinoline
CID 176822430
6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium
CID 140827935
2,5,5,8,8-pentamethyl-1-(3,3,6,6,18-pentamethyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15(20),16,18-octaen-19-yl)-6,7-dihydroisoquinolin-2-ium
CID 176822368
1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium
CID 176822853
1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium
CID 176822439
1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium
CID 140827885
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-propan-2-ylpyridin-1-ium
CID 167365073

Frequently Asked Questions

What is the IUPAC name of 2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium?
The IUPAC name of 2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium (CID 176822832) is 2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium.
What is the SMILES notation for 2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium?
The canonical SMILES for 2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium is [2H]C([2H])([2H])c1n[n+](C)c(-c2c(C)ccc3c2oc2c4ccccc4ccc32)c2c1C(C)(C)CCC2(C)C.
What is the InChIKey of 2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium?
The InChIKey is QACOFAMPAMAYDE-BMSJAHLVSA-N. The full InChI is InChI=1S/C31H33N2O/c1-18-12-14-23-22-15-13-20-10-8-9-11-21(20)28(22)34-29(23)24(18)27-26-25(19(2)32-33(27)7)30(3,4)16-17-31(26,5)6/h8-15H,16-17H2,1-7H3/q+1/i2D3.
What are the key properties of 2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium?
2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium has a molecular weight of 452.64 g/mol, XLogP of 7.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5,8,8-pentamethyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(trideuteriomethyl)-6,7-dihydrophthalazin-2-ium is sourced from PubChem (CID 176822832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).