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

C30H34N+ — CID 158825496

IUPAC1,4,11,11-tetramethyl-5-(2,4,8-trimethyl-9H-fluoren-1-yl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1cccc2c1Cc1c-2c(C)cc(C)c1-c1cc2c(c[n+]1C)C1(C)CCC2C1(C)C
InChIInChI=1S/C30H34N/c1-17-9-8-10-20-21(17)14-23-27(20)18(2)13-19(3)28(23)26-15-22-24-11-12-30(6,29(24,4)5)25(22)16-31(26)7/h8-10,13,15-16,24H,11-12,14H2,1-7H3/q+1
InChIKeyINMLDNJHBHMBNO-UHFFFAOYSA-N
MW408.61 g/mol
LogP6.85
Rot. Bonds1

About 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

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 (PubChem CID 158825496) has the molecular formula C30H34N+ and a molecular weight of 408.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4,11,11-tetramethyl-5-(2,4,8-trimethyl-9H-fluoren-1-yl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID158825496
Molecular FormulaC30H34N+
Molecular Weight408.61 g/mol
Exact Mass408.27
IUPAC Name1,4,11,11-tetramethyl-5-(2,4,8-trimethyl-9H-fluoren-1-yl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1cccc2c1Cc1c-2c(C)cc(C)c1-c1cc2c(c[n+]1C)C1(C)CCC2C1(C)C
InChIInChI=1S/C30H34N/c1-17-9-8-10-20-21(17)14-23-27(20)18(2)13-19(3)28(23)26-15-22-24-11-12-30(6,29(24,4)5)25(22)16-31(26)7/h8-10,13,15-16,24H,11-12,14H2,1-7H3/q+1
InChIKeyINMLDNJHBHMBNO-UHFFFAOYSA-N
XLogP6.85
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 56.85
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

2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium
CID 158111506
5-cyclohexyl-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 158316417
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
4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160606641
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
5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 160507770
1,4,5-trimethyl-2-(2,4,5-trimethyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158506639
4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158870300
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
2-(2,8-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-(2-methyl-9H-fluoren-1-yl)-5-phenylpyridin-1-ium;5-methyl-4-(2-methyl-9H-fluoren-1-yl)-5-azoniatricyclo[7.1.1.02,7]undeca-2,4,6-triene;1,4,5-trimethyl-2-(2,4,6-trimethyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160962993
5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 159298690
4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,5-dimethylpyridin-1-ium;4-[4-(4,4-dimethylcyclohexyl)-2-methylphenyl]-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;2-(2,4-dimethyl-9H-fluoren-1-yl)-4-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethylpyridin-1-ium;4-[4-(2,2-dimethylpropyl)-2-methylphenyl]-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 162246194

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c1Cc1c-2c(C)cc(C)c1-c1cc2c(c[n+]1C)C1(C)CCC2C1(C)C.
What is the InChIKey of 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?
The InChIKey is INMLDNJHBHMBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N/c1-17-9-8-10-20-21(17)14-23-27(20)18(2)13-19(3)28(23)26-15-22-24-11-12-30(6,29(24,4)5)25(22)16-31(26)7/h8-10,13,15-16,24H,11-12,14H2,1-7H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 408.61 g/mol, XLogP of 6.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158825496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).