5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C26H26N+ — CID 160507770

IUPAC5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1cccc2c1-c1ccc(C)c(-c3cc4c(c[n+]3C)C3CCC4C3)c1C2
InChIInChI=1S/C26H26N/c1-15-5-4-6-19-12-22-20(25(15)19)10-7-16(2)26(22)24-13-21-17-8-9-18(11-17)23(21)14-27(24)3/h4-7,10,13-14,17-18H,8-9,11-12H2,1-3H3/q+1
InChIKeyQMBNHFFKPDSSGZ-UHFFFAOYSA-N
MW352.50 g/mol
LogP5.73
Rot. Bonds1

About 5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene

5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 160507770) has the molecular formula C26H26N+ and a molecular weight of 352.50 g/mol. Its IUPAC name is 5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID160507770
Molecular FormulaC26H26N+
Molecular Weight352.50 g/mol
Exact Mass352.21
IUPAC Name5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCc1cccc2c1-c1ccc(C)c(-c3cc4c(c[n+]3C)C3CCC4C3)c1C2
InChIInChI=1S/C26H26N/c1-15-5-4-6-19-12-22-20(25(15)19)10-7-16(2)26(22)24-13-21-17-8-9-18(11-17)23(21)14-27(24)3/h4-7,10,13-14,17-18H,8-9,11-12H2,1-3H3/q+1
InChIKeyQMBNHFFKPDSSGZ-UHFFFAOYSA-N
XLogP5.73
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.50
LogP ≤ 55.73
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

4-(4,4-dimethylcyclohexyl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 160606641
4-(3,3-dimethylspiro[5.5]undecan-9-yl)-1,5-dimethyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158870300
1,4-dimethyl-2-(2-methyl-9H-fluoren-1-yl)-5-spiro[5.5]undecan-3-ylpyridin-1-ium
CID 161398966
5-(4,4-dimethylcyclohexyl)-2-(2,6-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 159298690
1,4,5-trimethyl-2-(2,4,5-trimethyl-9H-fluoren-1-yl)pyridin-1-ium
CID 158506639
8-deuterio-4-methyl-5-(2-methylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140708374
5-cyclohexyl-2-(2,4-dimethyl-9H-fluoren-1-yl)-1,4-dimethylpyridin-1-ium
CID 158316417
2-(4-cyclohexyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(5-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(6-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium;2-(7-cyclopentyl-2-methyl-9H-fluoren-1-yl)-1,4,5-trimethylpyridin-1-ium
CID 159841272
2-(2,8-dimethyl-9H-fluoren-1-yl)-1-methyl-4,5-di(propan-2-yl)pyridin-1-ium
CID 158111506
7-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-9H-fluorene-4-carbonitrile
CID 159136573
2-[6-(2,2-dimethylpropyl)-2-methyl-9H-fluoren-1-yl]-1,4,5-trimethylpyridin-1-ium
CID 158397325
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

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 160507770) is 5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene is Cc1cccc2c1-c1ccc(C)c(-c3cc4c(c[n+]3C)C3CCC4C3)c1C2.
What is the InChIKey of 5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is QMBNHFFKPDSSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N/c1-15-5-4-6-19-12-22-20(25(15)19)10-7-16(2)26(22)24-13-21-17-8-9-18(11-17)23(21)14-27(24)3/h4-7,10,13-14,17-18H,8-9,11-12H2,1-3H3/q+1.
What are the key properties of 5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene?
5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 352.50 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethyl-9H-fluoren-1-yl)-4-methyl-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 160507770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).