10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

C30H27FNO+ — CID 168732247

IUPAC10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
SMILESCc1ccc2c(C(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4c(F)cccc4c2cc[n+]1C)O3
InChIInChI=1S/C30H27FNO/c1-16-10-11-20-21(14-16)17(2)25-28-26-19(12-13-32(28)6)18-8-7-9-23(31)22(18)15-24(26)33-29(25)27(20)30(3,4)5/h7-15H,1-6H3/q+1
InChIKeySTTDUQLULOHVDF-UHFFFAOYSA-N
MW436.55 g/mol
LogP7.80
Rot. Bonds

About 10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene

10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (PubChem CID 168732247) has the molecular formula C30H27FNO+ and a molecular weight of 436.55 g/mol. Its IUPAC name is 10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.

Molecular Properties

Compound Name10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
PubChem CID168732247
Molecular FormulaC30H27FNO+
Molecular Weight436.55 g/mol
Exact Mass436.21
IUPAC Name10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
SMILESCc1ccc2c(C(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4c(F)cccc4c2cc[n+]1C)O3
InChIInChI=1S/C30H27FNO/c1-16-10-11-20-21(14-16)17(2)25-28-26-19(12-13-32(28)6)18-8-7-9-23(31)22(18)15-24(26)33-29(25)27(20)30(3,4)5/h7-15H,1-6H3/q+1
InChIKeySTTDUQLULOHVDF-UHFFFAOYSA-N
XLogP7.80
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The IUPAC name of 10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene (CID 168732247) is 10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene.
What is the SMILES notation for 10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The canonical SMILES for 10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is Cc1ccc2c(C(C)(C)C)c3c(c(C)c2c1)-c1c2c(cc4c(F)cccc4c2cc[n+]1C)O3.
What is the InChIKey of 10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
The InChIKey is STTDUQLULOHVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FNO/c1-16-10-11-20-21(14-16)17(2)25-28-26-19(12-13-32(28)6)18-8-7-9-23(31)22(18)15-24(26)33-29(25)27(20)30(3,4)5/h7-15H,1-6H3/q+1.
What are the key properties of 10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene?
10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene has a molecular weight of 436.55 g/mol, XLogP of 7.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-16-fluoro-3,6,24-trimethyl-12-oxa-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene is sourced from PubChem (CID 168732247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).