2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium

C33H26N+ — CID 140861421

IUPAC2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium
SMILES[2H]C12c3ccccc3C([2H])(c3ccccc31)c1cc(-c3cc(-c4ccccc4)cc[n+]3C)c(C)cc12
InChIInChI=1S/C33H26N/c1-21-18-29-30(20-28(21)31-19-23(16-17-34(31)2)22-10-4-3-5-11-22)33-26-14-8-6-12-24(26)32(29)25-13-7-9-15-27(25)33/h3-20,32-33H,1-2H3/q+1/i32D,33D
InChIKeyIDHHXKVFRDMPDJ-AWBUEKCLSA-N
MW438.59 g/mol
LogP7.14
Rot. Bonds2

About 2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium

2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium (PubChem CID 140861421) has the molecular formula C33H26N+ and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium.

Molecular Properties

Compound Name2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium
PubChem CID140861421
Molecular FormulaC33H26N+
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC Name2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium
SMILES[2H]C12c3ccccc3C([2H])(c3ccccc31)c1cc(-c3cc(-c4ccccc4)cc[n+]3C)c(C)cc12
InChIInChI=1S/C33H26N/c1-21-18-29-30(20-28(21)31-19-23(16-17-34(31)2)22-10-4-3-5-11-22)33-26-14-8-6-12-24(26)32(29)25-13-7-9-15-27(25)33/h3-20,32-33H,1-2H3/q+1/i32D,33D
InChIKeyIDHHXKVFRDMPDJ-AWBUEKCLSA-N
XLogP7.14
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium with MolForge

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Related Compounds

4-(1,8-dideuterio-11-phenyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140861393
2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium
CID 123231632
1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium
CID 140827676
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166564143
4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160610617
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920657
4-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166563835
6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
CID 123974554
4-[4-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 161092221
1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
CID 58421065
4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777994
1-methyl-4-(11-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-2-(2-methylphenyl)pyridin-1-ium
CID 140861442

Frequently Asked Questions

What is the IUPAC name of 2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium?
The IUPAC name of 2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium (CID 140861421) is 2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium.
What is the SMILES notation for 2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium?
The canonical SMILES for 2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium is [2H]C12c3ccccc3C([2H])(c3ccccc31)c1cc(-c3cc(-c4ccccc4)cc[n+]3C)c(C)cc12.
What is the InChIKey of 2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium?
The InChIKey is IDHHXKVFRDMPDJ-AWBUEKCLSA-N. The full InChI is InChI=1S/C33H26N/c1-21-18-29-30(20-28(21)31-19-23(16-17-34(31)2)22-10-4-3-5-11-22)33-26-14-8-6-12-24(26)32(29)25-13-7-9-15-27(25)33/h3-20,32-33H,1-2H3/q+1/i32D,33D.
What are the key properties of 2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium?
2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium has a molecular weight of 438.59 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium is sourced from PubChem (CID 140861421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).