6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene

C27H27FN+ — CID 152793496

IUPAC6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene
SMILESCCC12C=CC1(CC)[n+]1ccc3cccc4c3c1-c1c2cc(C)c(F)c1C4(C)C
InChIInChI=1S/C27H27FN/c1-6-26-12-13-27(26,7-2)29-14-11-17-9-8-10-18-20(17)24(29)21-19(26)15-16(3)23(28)22(21)25(18,4)5/h8-15H,6-7H2,1-5H3/q+1
InChIKeyBDLKPMFQAFQZQQ-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.22
Rot. Bonds2

About 6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene

6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene (PubChem CID 152793496) has the molecular formula C27H27FN+ and a molecular weight of 384.52 g/mol. Its IUPAC name is 6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene.

Molecular Properties

Compound Name6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene
PubChem CID152793496
Molecular FormulaC27H27FN+
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene
SMILESCCC12C=CC1(CC)[n+]1ccc3cccc4c3c1-c1c2cc(C)c(F)c1C4(C)C
InChIInChI=1S/C27H27FN/c1-6-26-12-13-27(26,7-2)29-14-11-17-9-8-10-18-20(17)24(29)21-19(26)15-16(3)23(28)22(21)25(18,4)5/h8-15H,6-7H2,1-5H3/q+1
InChIKeyBDLKPMFQAFQZQQ-UHFFFAOYSA-N
XLogP6.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene with MolForge

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Related Compounds

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CID 91116565
3-butyl-9,10-diethyl-14-fluoro-4,9,10,19,19-pentamethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123856737
3-butyl-9,9-diethyl-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
CID 123953483
4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
CID 176956273
2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene
CID 123331717
29-butyl-24,24-diethyl-2,19-difluoro-36,36,37,37-tetramethyl-7,25-diazoniadecacyclo[30.3.1.114,18.05,35.06,23.07,16.010,15.017,22.025,34.028,33]heptatriaconta-1,3,5(35),6(23),7(16),8,10(15),11,13,17(22),18,20,25(34),26,28,30,32-heptadecaene
CID 123249316
14-butyl-7-[2-(1,3-dimethyl-4-methylidene-3H-pyridin-1-ium-2-yl)-3,4-dimethylphenyl]-6,8-diethyl-2-fluoro-7,20,20-trimethyl-9-azoniahexacyclo[14.3.1.05,19.06,8.09,18.012,17]icosa-1,3,5(19),9(18),10,12,14,16-octaene
CID 123473331
7,9-dichloro-5,5,15,15-tetramethylhexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-1(23),2,4(12),6(11),7,9,13,16,18,20(24),21-undecaene
CID 138461897
3-butyl-11-[[2-(2,5-dimethylphenyl)-4-methylpyridin-1-ium-1-yl]methyl]-9,9-diethyl-15-fluoro-20,20-dimethyl-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),10,12(17),13,15-nonaene
CID 123799848
1,1,2,3,4-pentamethylphenalene
CID 173210949
6-fluoro-4,8,8-trimethyl-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 134201762
2-fluoro-5,9,9-trimethylfluorene
CID 126538436

Frequently Asked Questions

What is the IUPAC name of 6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene?
The IUPAC name of 6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene (CID 152793496) is 6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene.
What is the SMILES notation for 6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene?
The canonical SMILES for 6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene is CCC12C=CC1(CC)[n+]1ccc3cccc4c3c1-c1c2cc(C)c(F)c1C4(C)C.
What is the InChIKey of 6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene?
The InChIKey is BDLKPMFQAFQZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN/c1-6-26-12-13-27(26,7-2)29-14-11-17-9-8-10-18-20(17)24(29)21-19(26)15-16(3)23(28)22(21)25(18,4)5/h8-15H,6-7H2,1-5H3/q+1.
What are the key properties of 6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene?
6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene has a molecular weight of 384.52 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-diethyl-2-fluoro-3,21,21-trimethyl-10-azoniahexacyclo[15.3.1.05,20.06,9.010,19.013,18]henicosa-1,3,5(20),7,10(19),11,13(18),14,16-nonaene is sourced from PubChem (CID 152793496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).