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

C39H30N+ — CID 140861393

IUPAC4-(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
SMILES[2H]C12c3ccccc3C([2H])(c3ccc(-c4ccccc4)cc31)c1cc(-c3cc[n+](C)c(-c4ccccc4C)c3)ccc12
InChIInChI=1S/C39H30N/c1-25-10-6-7-13-30(25)37-24-29(20-21-40(37)2)28-17-19-34-36(23-28)39-32-15-9-8-14-31(32)38(34)35-22-27(16-18-33(35)39)26-11-4-3-5-12-26/h3-24,38-39H,1-2H3/q+1/i38D,39D
InChIKeyYOPXBZHJEFSQRT-HUAHIRJZSA-N
MW514.69 g/mol
LogP8.81
Rot. Bonds3

About 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

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 (PubChem CID 140861393) has the molecular formula C39H30N+ and a molecular weight of 514.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID140861393
Molecular FormulaC39H30N+
Molecular Weight514.69 g/mol
Exact Mass514.25
IUPAC Name4-(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
SMILES[2H]C12c3ccccc3C([2H])(c3ccc(-c4ccccc4)cc31)c1cc(-c3cc[n+](C)c(-c4ccccc4C)c3)ccc12
InChIInChI=1S/C39H30N/c1-25-10-6-7-13-30(25)37-24-29(20-21-40(37)2)28-17-19-34-36(23-28)39-32-15-9-8-14-31(32)38(34)35-22-27(16-18-33(35)39)26-11-4-3-5-12-26/h3-24,38-39H,1-2H3/q+1/i38D,39D
InChIKeyYOPXBZHJEFSQRT-HUAHIRJZSA-N
XLogP8.81
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
4-[4-(3-deuterio-3-bicyclo[3.1.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166564143
4-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166563835
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
4-[4-(1-adamantyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777868
4-[4-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 170089897
4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 123488433
4-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(3,5-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 163702671
4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C12c3ccccc3C([2H])(c3ccc(-c4ccccc4)cc31)c1cc(-c3cc[n+](C)c(-c4ccccc4C)c3)ccc12.
What is the InChIKey of 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?
The InChIKey is YOPXBZHJEFSQRT-HUAHIRJZSA-N. The full InChI is InChI=1S/C39H30N/c1-25-10-6-7-13-30(25)37-24-29(20-21-40(37)2)28-17-19-34-36(23-28)39-32-15-9-8-14-31(32)38(34)35-22-27(16-18-33(35)39)26-11-4-3-5-12-26/h3-24,38-39H,1-2H3/q+1/i38D,39D.
What are the key properties of 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?
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 has a molecular weight of 514.69 g/mol, XLogP of 8.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140861393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).