8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C22H18FNP+ — CID 166053977

IUPAC8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1ccc2cccc3c2c1-c1c(c2cc(F)ccc2c[n+]1C)P3C
InChIInChI=1S/C22H18FNP/c1-13-7-8-14-5-4-6-18-20(14)19(13)21-22(25(18)3)17-11-16(23)10-9-15(17)12-24(21)2/h4-12H,1-3H3/q+1
InChIKeyBDUPJSKVMKAEJX-UHFFFAOYSA-N
MW346.37 g/mol
LogP4.31
Rot. Bonds

About 8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 166053977) has the molecular formula C22H18FNP+ and a molecular weight of 346.37 g/mol. Its IUPAC name is 8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID166053977
Molecular FormulaC22H18FNP+
Molecular Weight346.37 g/mol
Exact Mass346.12
IUPAC Name8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1ccc2cccc3c2c1-c1c(c2cc(F)ccc2c[n+]1C)P3C
InChIInChI=1S/C22H18FNP/c1-13-7-8-14-5-4-6-18-20(14)19(13)21-22(25(18)3)17-11-16(23)10-9-15(17)12-24(21)2/h4-12H,1-3H3/q+1
InChIKeyBDUPJSKVMKAEJX-UHFFFAOYSA-N
XLogP4.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Related Compounds

3,12,20-trimethyl-8-propan-2-yl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053951
3,20-dimethyl-12-selena-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053552
3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053292
7-fluoro-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053980
3,20-dimethyl-7-propan-2-yl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 166053161
7-cyclopentyl-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053382
7-fluoro-3,20-dimethyl-12-oxa-10-aza-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4(9),5,7,10,13,15,17(21),18-decaene
CID 166053652
3,19-dimethyl-7-propan-2-yl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053717
3,24-dimethyl-10-(2-methylpropyl)-16-oxa-3-azoniahexacyclo[15.7.1.02,15.05,14.08,13.021,25]pentacosa-1(24),2,4,6,8(13),9,11,14,17,19,21(25),22-dodecaene
CID 166053996
3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 166054292
1-ethyl-7-fluoronaphthalene
CID 166534047
4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 23236126

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 166053977) is 8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1ccc2cccc3c2c1-c1c(c2cc(F)ccc2c[n+]1C)P3C.
What is the InChIKey of 8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is BDUPJSKVMKAEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNP/c1-13-7-8-14-5-4-6-18-20(14)19(13)21-22(25(18)3)17-11-16(23)10-9-15(17)12-24(21)2/h4-12H,1-3H3/q+1.
What are the key properties of 8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 346.37 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3,12,20-trimethyl-3-azonia-12-phosphapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 166053977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).