13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene

C40H45FN2+2 — CID 123615563

IUPAC13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene
SMILESCCC1(C)C(=CC=CF)C2=CC(C)(C)c3cccc4cc[n+](c2c34)C1(CC)CCC[n+]1ccccc1-c1ccccc1C
InChIInChI=1S/C40H45FN2/c1-7-39(6)33(20-14-24-41)32-28-38(4,5)34-19-13-17-30-22-27-43(37(32)36(30)34)40(39,8-2)23-15-26-42-25-12-11-21-35(42)31-18-10-9-16-29(31)3/h9-14,16-22,24-25,27-28H,7-8,15,23,26H2,1-6H3/q+2
InChIKeyUSGLHMGLVRPSEU-UHFFFAOYSA-N
MW572.81 g/mol
LogP9.49
Rot. Bonds8

About 13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene

13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene (PubChem CID 123615563) has the molecular formula C40H45FN2+2 and a molecular weight of 572.81 g/mol. Its IUPAC name is 13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene.

Molecular Properties

Compound Name13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene
PubChem CID123615563
Molecular FormulaC40H45FN2+2
Molecular Weight572.81 g/mol
Exact Mass572.36
IUPAC Name13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene
SMILESCCC1(C)C(=CC=CF)C2=CC(C)(C)c3cccc4cc[n+](c2c34)C1(CC)CCC[n+]1ccccc1-c1ccccc1C
InChIInChI=1S/C40H45FN2/c1-7-39(6)33(20-14-24-41)32-28-38(4,5)34-19-13-17-30-22-27-43(37(32)36(30)34)40(39,8-2)23-15-26-42-25-12-11-21-35(42)31-18-10-9-16-29(31)3/h9-14,16-22,24-25,27-28H,7-8,15,23,26H2,1-6H3/q+2
InChIKeyUSGLHMGLVRPSEU-UHFFFAOYSA-N
XLogP9.49
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.81
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene?
The IUPAC name of 13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene (CID 123615563) is 13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene.
What is the SMILES notation for 13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene?
The canonical SMILES for 13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene is CCC1(C)C(=CC=CF)C2=CC(C)(C)c3cccc4cc[n+](c2c34)C1(CC)CCC[n+]1ccccc1-c1ccccc1C.
What is the InChIKey of 13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene?
The InChIKey is USGLHMGLVRPSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN2/c1-7-39(6)33(20-14-24-41)32-28-38(4,5)34-19-13-17-30-22-27-43(37(32)36(30)34)40(39,8-2)23-15-26-42-25-12-11-21-35(42)31-18-10-9-16-29(31)3/h9-14,16-22,24-25,27-28H,7-8,15,23,26H2,1-6H3/q+2.
What are the key properties of 13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene?
13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene has a molecular weight of 572.81 g/mol, XLogP of 9.49, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-diethyl-12-(3-fluoroprop-2-enylidene)-9,9,13-trimethyl-14-[3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]propyl]-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,10-hexaene is sourced from PubChem (CID 123615563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).