9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne

C44H44FN5+2 — CID 123911911

IUPAC9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne
SMILESC=CC1(CC)n2c3c#cccc3[n+]3c(C(C)(C)C)nc4cc(F)cc(c4c23)C1(CC)[n+]1ccn(-c2c(C)cccc2C)c1-c1ccccc1C
InChIInChI=1S/C44H44FN5/c1-10-43(11-2)44(12-3,48-25-24-47(38-29(5)19-17-20-30(38)6)39(48)32-21-14-13-18-28(32)4)33-26-31(45)27-34-37(33)40-49(41(46-34)42(7,8)9)35-22-15-16-23-36(35)50(40)43/h10,13-15,17-22,24-27H,1,11-12H2,2-9H3/q+2
InChIKeyIYVPNTLFPYMJPH-UHFFFAOYSA-N
MW661.87 g/mol
LogP9.09
Rot. Bonds6

About 9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne

9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne (PubChem CID 123911911) has the molecular formula C44H44FN5+2 and a molecular weight of 661.87 g/mol. Its IUPAC name is 9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne.

Molecular Properties

Compound Name9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne
PubChem CID123911911
Molecular FormulaC44H44FN5+2
Molecular Weight661.87 g/mol
Exact Mass661.36
IUPAC Name9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne
SMILESC=CC1(CC)n2c3c#cccc3[n+]3c(C(C)(C)C)nc4cc(F)cc(c4c23)C1(CC)[n+]1ccn(-c2c(C)cccc2C)c1-c1ccccc1C
InChIInChI=1S/C44H44FN5/c1-10-43(11-2)44(12-3,48-25-24-47(38-29(5)19-17-20-30(38)6)39(48)32-21-14-13-18-28(32)4)33-26-31(45)27-34-37(33)40-49(41(46-34)42(7,8)9)35-22-15-16-23-36(35)50(40)43/h10,13-15,17-22,24-27H,1,11-12H2,2-9H3/q+2
InChIKeyIYVPNTLFPYMJPH-UHFFFAOYSA-N
XLogP9.09
TPSA30.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.87
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne?
The IUPAC name of 9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne (CID 123911911) is 9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne.
What is the SMILES notation for 9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne?
The canonical SMILES for 9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne is C=CC1(CC)n2c3c#cccc3[n+]3c(C(C)(C)C)nc4cc(F)cc(c4c23)C1(CC)[n+]1ccn(-c2c(C)cccc2C)c1-c1ccccc1C.
What is the InChIKey of 9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne?
The InChIKey is IYVPNTLFPYMJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44FN5/c1-10-43(11-2)44(12-3,48-25-24-47(38-29(5)19-17-20-30(38)6)39(48)32-21-14-13-18-28(32)4)33-26-31(45)27-34-37(33)40-49(41(46-34)42(7,8)9)35-22-15-16-23-36(35)50(40)43/h10,13-15,17-22,24-27H,1,11-12H2,2-9H3/q+2.
What are the key properties of 9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne?
9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne has a molecular weight of 661.87 g/mol, XLogP of 9.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-16-[3-(2,6-dimethylphenyl)-2-(2-methylphenyl)imidazol-1-ium-1-yl]-17-ethenyl-16,17-diethyl-13-fluoro-1,10-diaza-8-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),5,8(18),9,11,13,15(19)-heptaen-3-yne is sourced from PubChem (CID 123911911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).