19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C35H35FN5+ — CID 166030066

About 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 166030066) has the molecular formula C35H35FN5+ and a molecular weight of 544.70 g/mol. Its IUPAC name is 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 166030066
• Molecular Formula: C35H35FN5+
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.29
• IUPAC Name: 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1cc2c3cc(F)ccc3n3c4cc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)cc5cc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C35H35FN5/c1-18-14-24-23-17-22(36)10-11-25(23)41-26-16-21(31-37-32(34(3,4)5)39-33(38-31)35(6,7)8)15-20-12-13-40(9)30(28(20)26)27(19(18)2)29(24)41/h10-17H,1-9H3/q+1
• InChIKey: HIBPIADEEJEWSO-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 46.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 166030066) is 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1cc2c3cc(F)ccc3n3c4cc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)cc5cc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is HIBPIADEEJEWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN5/c1-18-14-24-23-17-22(36)10-11-25(23)41-26-16-21(31-37-32(34(3,4)5)39-33(38-31)35(6,7)8)15-20-12-13-40(9)30(28(20)26)27(19(18)2)29(24)41/h10-17H,1-9H3/q+1.

What are the key properties of 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 544.70 g/mol, XLogP of 8.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-5-fluoro-10,11,14-trimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 166030066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).