1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium

C37H38N+ — CID 161114875

IUPAC1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccccc1-c1c[n+](C)c(-c2cc3c(cc2C)-c2cc4ccccc4cc2C(C)(C)C3(C)C)cc1C
InChIInChI=1S/C37H38N/c1-23-13-9-12-16-28(23)32-22-38(8)35(18-25(32)3)29-21-34-30(17-24(29)2)31-19-26-14-10-11-15-27(26)20-33(31)36(4,5)37(34,6)7/h9-22H,1-8H3/q+1/i1D3
InChIKeyGUSVWSBRVXWOFA-FIBGUPNXSA-N
MW499.74 g/mol
LogP9.16
Rot. Bonds3

About 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium

1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 161114875) has the molecular formula C37H38N+ and a molecular weight of 499.74 g/mol. Its IUPAC name is 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID161114875
Molecular FormulaC37H38N+
Molecular Weight499.74 g/mol
Exact Mass499.32
IUPAC Name1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccccc1-c1c[n+](C)c(-c2cc3c(cc2C)-c2cc4ccccc4cc2C(C)(C)C3(C)C)cc1C
InChIInChI=1S/C37H38N/c1-23-13-9-12-16-28(23)32-22-38(8)35(18-25(32)3)29-21-34-30(17-24(29)2)31-19-26-14-10-11-15-27(26)20-33(31)36(4,5)37(34,6)7/h9-22H,1-8H3/q+1/i1D3
InChIKeyGUSVWSBRVXWOFA-FIBGUPNXSA-N
XLogP9.16
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 155773454
7,9,9-trimethyl-6-(2-methylisoquinolin-2-ium-3-yl)indeno[2,1-b]pyridine
CID 123908447
1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140940624
1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium
CID 140940563
bis(7-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-6,9,9-trimethylindeno[2,1-b]pyridine);7-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine
CID 161473059
5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798
1,4-dimethyl-2-(3,11,11,12,12-pentamethylchrysen-2-yl)pyridin-1-ium
CID 140940633
1-methyl-2-[2-methyl-5-(5,5,6,6,7,7,8,8-octafluoronaphthalen-1-yl)-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 165383701
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
2,6,9,9-tetramethyl-7-(1,4,5-trimethylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
CID 123306347
1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 164823768

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 161114875) is 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1ccccc1-c1c[n+](C)c(-c2cc3c(cc2C)-c2cc4ccccc4cc2C(C)(C)C3(C)C)cc1C.
What is the InChIKey of 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is GUSVWSBRVXWOFA-FIBGUPNXSA-N. The full InChI is InChI=1S/C37H38N/c1-23-13-9-12-16-28(23)32-22-38(8)35(18-25(32)3)29-21-34-30(17-24(29)2)31-19-26-14-10-11-15-27(26)20-33(31)36(4,5)37(34,6)7/h9-22H,1-8H3/q+1/i1D3.
What are the key properties of 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium?
1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 499.74 g/mol, XLogP of 9.16, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-3-yl)-5-[2-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 161114875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).