11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium

C98H101N14Si+5 — CID 159695507

About 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium

11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium (PubChem CID 159695507) has the molecular formula C98H101N14Si+5 and a molecular weight of 1503.07 g/mol. Its IUPAC name is 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium.

Molecular Properties

• Compound Name: 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium
• PubChem CID: 159695507
• Molecular Formula: C98H101N14Si+5
• Molecular Weight: 1503.07 g/mol
• Exact Mass: 1501.81
• IUPAC Name: 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium
• SMILES: Cc1ccccc1-n1cc2ccccc2[n+]1C.Cc1ccnc2c3c(-c4ccccc4)cccc3c3cc[n+](C)n3c12.Cc1ccnc2c3c(C(C)(C)C)cccc3c3cc[n+](C)n3c12.Cc1ccnc2c3c(C4CCCCC4)cccc3c3cc[n+](C)n3c12.Cc1ccnc2c3c([Si](C)(C)C)cccc3c3cc[n+](C)n3c12
• InChI: InChI=1S/C22H24N3.C22H18N3.C20H22N3.C19H22N3Si.C15H15N2/c2*1-15-11-13-23-21-20-17(16-7-4-3-5-8-16)9-6-10-18(20)19-12-14-24(2)25(19)22(15)21;1-13-9-11-21-18-17-14(7-6-8-15(17)20(2,3)4)16-10-12-22(5)23(16)19(13)18;1-13-9-11-20-18-17-14(7-6-8-16(17)23(3,4)5)15-10-12-21(2)22(15)19(13)18;1-12-7-3-5-9-14(12)17-11-13-8-4-6-10-15(13)16(17)2/h6,9-14,16H,3-5,7-8H2,1-2H3;3-14H,1-2H3;2*6-12H,1-5H3;3-11H,1-2H3/q5*+1
• InChIKey: GZECWTURVRXZHI-UHFFFAOYSA-N
• XLogP: 19.42
• TPSA: 93.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1503.07
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium?

The IUPAC name of 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium (CID 159695507) is 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium.

What is the SMILES notation for 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium?

The canonical SMILES for 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium is Cc1ccccc1-n1cc2ccccc2[n+]1C.Cc1ccnc2c3c(-c4ccccc4)cccc3c3cc[n+](C)n3c12.Cc1ccnc2c3c(C(C)(C)C)cccc3c3cc[n+](C)n3c12.Cc1ccnc2c3c(C4CCCCC4)cccc3c3cc[n+](C)n3c12.Cc1ccnc2c3c([Si](C)(C)C)cccc3c3cc[n+](C)n3c12.

What is the InChIKey of 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium?

The InChIKey is GZECWTURVRXZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N3.C22H18N3.C20H22N3.C19H22N3Si.C15H15N2/c2*1-15-11-13-23-21-20-17(16-7-4-3-5-8-16)9-6-10-18(20)19-12-14-24(2)25(19)22(15)21;1-13-9-11-21-18-17-14(7-6-8-15(17)20(2,3)4)16-10-12-22(5)23(16)19(13)18;1-13-9-11-20-18-17-14(7-6-8-16(17)23(3,4)5)15-10-12-21(2)22(15)19(13)18;1-12-7-3-5-9-14(12)17-11-13-8-4-6-10-15(13)16(17)2/h6,9-14,16H,3-5,7-8H2,1-2H3;3-14H,1-2H3;2*6-12H,1-5H3;3-11H,1-2H3/q5*+1.

What are the key properties of 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium?

11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium has a molecular weight of 1503.07 g/mol, XLogP of 19.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;11-cyclohexyl-3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;(3,17-dimethyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaen-11-yl)-trimethylsilane;3,17-dimethyl-11-phenyl-2,14-diaza-3-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene;1-methyl-2-(2-methylphenyl)indazol-1-ium is sourced from PubChem (CID 159695507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).