18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

C27H21FNO+ — CID 168733187

About 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene

18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (PubChem CID 168733187) has the molecular formula C27H21FNO+ and a molecular weight of 394.47 g/mol. Its IUPAC name is 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
• PubChem CID: 168733187
• Molecular Formula: C27H21FNO+
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.16
• IUPAC Name: 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene
• SMILES: Cc1cc(C)c2cc3c(c(C)c2c1)-c1c2c(cc4ccc(F)cc4c2cc[n+]1C)O3
• InChI: InChI=1S/C27H21FNO/c1-14-9-15(2)20-13-24-25(16(3)21(20)10-14)27-26-19(7-8-29(27)4)22-12-18(28)6-5-17(22)11-23(26)30-24/h5-13H,1-4H3/q+1
• InChIKey: OSADLMQBNSYHQM-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 13.11 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The IUPAC name of 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene (CID 168733187) is 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene.

What is the SMILES notation for 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The canonical SMILES for 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is Cc1cc(C)c2cc3c(c(C)c2c1)-c1c2c(cc4ccc(F)cc4c2cc[n+]1C)O3.

What is the InChIKey of 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

The InChIKey is OSADLMQBNSYHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FNO/c1-14-9-15(2)20-13-24-25(16(3)21(20)10-14)27-26-19(7-8-29(27)4)22-12-18(28)6-5-17(22)11-23(26)30-24/h5-13H,1-4H3/q+1.

What are the key properties of 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene?

18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene has a molecular weight of 394.47 g/mol, XLogP of 6.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-fluoro-3,6,8,24-tetramethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168733187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).