8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C118H144N6+6 — CID 158205500

IUPAC8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1ccccc1-c1c2c(cc[n+]1C)C(C)(C)CC2(C)C.Cc1ccccc1-c1c2c(cc[n+]1C)C1CCC2C1.Cc1ccccc1-c1cc2c(c[n+]1C)C(C)(C)CC2(C)C.Cc1ccccc1-c1cc2c(c[n+]1C)C1(C)CCC2C1(C)C.[2H]C12CCC(C)(c3c[n+](C)c(-c4ccccc4C)cc31)C2(C)C.[2H]C12CCC([2H])(C1)c1c2cc[n+](C)c1-c1ccccc1C
InChIInChI=1S/2C21H26N.2C20H26N.2C18H20N/c2*1-14-8-6-7-9-15(14)19-12-16-17-10-11-21(4,20(17,2)3)18(16)13-22(19)5;1-14-9-7-8-10-15(14)18-11-16-17(12-21(18)6)20(4,5)13-19(16,2)3;1-14-9-7-8-10-15(14)18-17-16(11-12-21(18)6)19(2,3)13-20(17,4)5;2*1-12-5-3-4-6-15(12)18-17-14-8-7-13(11-14)16(17)9-10-19(18)2/h2*6-9,12-13,17H,10-11H2,1-5H3;2*7-12H,13H2,1-6H3;2*3-6,9-10,13-14H,7-8,11H2,1-2H3/q6*+1/i17D;;;;13D,14D;
InChIKeyNQANBWZEAQUMQV-ZPLCVJCQSA-N
MW1649.51 g/mol
LogP25.92
Rot. Bonds6

About 8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene

8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 158205500) has the molecular formula C118H144N6+6 and a molecular weight of 1649.51 g/mol. Its IUPAC name is 8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID158205500
Molecular FormulaC118H144N6+6
Molecular Weight1649.51 g/mol
Exact Mass1648.16
IUPAC Name8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1ccccc1-c1c2c(cc[n+]1C)C(C)(C)CC2(C)C.Cc1ccccc1-c1c2c(cc[n+]1C)C1CCC2C1.Cc1ccccc1-c1cc2c(c[n+]1C)C(C)(C)CC2(C)C.Cc1ccccc1-c1cc2c(c[n+]1C)C1(C)CCC2C1(C)C.[2H]C12CCC(C)(c3c[n+](C)c(-c4ccccc4C)cc31)C2(C)C.[2H]C12CCC([2H])(C1)c1c2cc[n+](C)c1-c1ccccc1C
InChIInChI=1S/2C21H26N.2C20H26N.2C18H20N/c2*1-14-8-6-7-9-15(14)19-12-16-17-10-11-21(4,20(17,2)3)18(16)13-22(19)5;1-14-9-7-8-10-15(14)18-11-16-17(12-21(18)6)20(4,5)13-19(16,2)3;1-14-9-7-8-10-15(14)18-17-16(11-12-21(18)6)19(2,3)13-20(17,4)5;2*1-12-5-3-4-6-15(12)18-17-14-8-7-13(11-14)16(17)9-10-19(18)2/h2*6-9,12-13,17H,10-11H2,1-5H3;2*7-12H,13H2,1-6H3;2*3-6,9-10,13-14H,7-8,11H2,1-2H3/q6*+1/i17D;;;;13D,14D;
InChIKeyNQANBWZEAQUMQV-ZPLCVJCQSA-N
XLogP25.92
TPSA23.28 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001649.51
LogP ≤ 525.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 158849574
8-deuterio-1,4,11,11-tetramethyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-5-[2-methyl-4-(trideuteriomethyl)phenyl]-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;3-(2,4-dimethylphenyl)-2,5,5,7,7-pentamethyl-6H-cyclopenta[c]pyridin-2-ium;5-(2,4-dimethylphenyl)-1,4,11,11-tetramethyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 159899249
8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140708374
1,4,11,11-tetramethyl-5-(2,4,8-trimethyl-9H-fluoren-1-yl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 158825496
5-tert-butyl-5,8-dideuterio-2-methyl-1-(2-methylphenyl)-7,8-dihydro-6H-isoquinolin-2-ium
CID 162785540
5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777813
4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777994
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
4-(2,4-dimethylphenyl)-5-methyl-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;bis(5-(2,4-dimethylphenyl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene);5,5,7-trideuterio-2,7-dimethyl-1-[2-methyl-4-(trideuteriomethyl)phenyl]-6H-cyclopenta[c]pyridin-2-ium;1,8,8-trideuterio-5-methyl-4-[2-methyl-4-(trideuteriomethyl)phenyl]-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene
CID 158806423
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
4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium
CID 140802295
4-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 166563835

Frequently Asked Questions

What is the IUPAC name of 8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 158205500) is 8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene is Cc1ccccc1-c1c2c(cc[n+]1C)C(C)(C)CC2(C)C.Cc1ccccc1-c1c2c(cc[n+]1C)C1CCC2C1.Cc1ccccc1-c1cc2c(c[n+]1C)C(C)(C)CC2(C)C.Cc1ccccc1-c1cc2c(c[n+]1C)C1(C)CCC2C1(C)C.[2H]C12CCC(C)(c3c[n+](C)c(-c4ccccc4C)cc31)C2(C)C.[2H]C12CCC([2H])(C1)c1c2cc[n+](C)c1-c1ccccc1C.
What is the InChIKey of 8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is NQANBWZEAQUMQV-ZPLCVJCQSA-N. The full InChI is InChI=1S/2C21H26N.2C20H26N.2C18H20N/c2*1-14-8-6-7-9-15(14)19-12-16-17-10-11-21(4,20(17,2)3)18(16)13-22(19)5;1-14-9-7-8-10-15(14)18-11-16-17(12-21(18)6)20(4,5)13-19(16,2)3;1-14-9-7-8-10-15(14)18-17-16(11-12-21(18)6)19(2,3)13-20(17,4)5;2*1-12-5-3-4-6-15(12)18-17-14-8-7-13(11-14)16(17)9-10-19(18)2/h2*6-9,12-13,17H,10-11H2,1-5H3;2*7-12H,13H2,1-6H3;2*3-6,9-10,13-14H,7-8,11H2,1-2H3/q6*+1/i17D;;;;13D,14D;.
What are the key properties of 8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 1649.51 g/mol, XLogP of 25.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-deuterio-1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene;1,8-dideuterio-4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;4-methyl-3-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;2,5,5,7,7-pentamethyl-1-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;2,5,5,7,7-pentamethyl-3-(2-methylphenyl)-6H-cyclopenta[c]pyridin-2-ium;1,4,11,11-tetramethyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 158205500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).