9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene

C41H48FN2+ — CID 91506688

IUPAC9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
SMILESCCC1(C)c2cccc3c4cccc(F)c4n4c(-c5c(C6CCCCC6)cccc5C5CCCCC5)c[n+](c4c23)C1(C)CC
InChIInChI=1S/C41H48FN2/c1-5-40(3)33-24-14-22-31-32-23-15-25-34(42)38(32)44-35(26-43(39(44)37(31)33)41(40,4)6-2)36-29(27-16-9-7-10-17-27)20-13-21-30(36)28-18-11-8-12-19-28/h13-15,20-28H,5-12,16-19H2,1-4H3/q+1
InChIKeyAOJZLNSCIGXSIB-UHFFFAOYSA-N
MW587.85 g/mol
LogP11.24
Rot. Bonds5

About 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene

9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene (PubChem CID 91506688) has the molecular formula C41H48FN2+ and a molecular weight of 587.85 g/mol. Its IUPAC name is 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene.

Molecular Properties

Compound Name9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
PubChem CID91506688
Molecular FormulaC41H48FN2+
Molecular Weight587.85 g/mol
Exact Mass587.38
IUPAC Name9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
SMILESCCC1(C)c2cccc3c4cccc(F)c4n4c(-c5c(C6CCCCC6)cccc5C5CCCCC5)c[n+](c4c23)C1(C)CC
InChIInChI=1S/C41H48FN2/c1-5-40(3)33-24-14-22-31-32-23-15-25-34(42)38(32)44-35(26-43(39(44)37(31)33)41(40,4)6-2)36-29(27-16-9-7-10-17-27)20-13-21-30(36)28-18-11-8-12-19-28/h13-15,20-28H,5-12,16-19H2,1-4H3/q+1
InChIKeyAOJZLNSCIGXSIB-UHFFFAOYSA-N
XLogP11.24
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
The IUPAC name of 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene (CID 91506688) is 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene.
What is the SMILES notation for 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
The canonical SMILES for 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene is CCC1(C)c2cccc3c4cccc(F)c4n4c(-c5c(C6CCCCC6)cccc5C5CCCCC5)c[n+](c4c23)C1(C)CC.
What is the InChIKey of 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
The InChIKey is AOJZLNSCIGXSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48FN2/c1-5-40(3)33-24-14-22-31-32-23-15-25-34(42)38(32)44-35(26-43(39(44)37(31)33)41(40,4)6-2)36-29(27-16-9-7-10-17-27)20-13-21-30(36)28-18-11-8-12-19-28/h13-15,20-28H,5-12,16-19H2,1-4H3/q+1.
What are the key properties of 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene?
9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene has a molecular weight of 587.85 g/mol, XLogP of 11.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6-fluoro-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene is sourced from PubChem (CID 91506688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).