4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene

C26H19FN3O+ — CID 175985529

IUPAC4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
SMILESCOc1ccc(-c2c3c4[nH]c5ccccc5c4cc[n+]3cn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H19FN3O/c1-31-20-12-6-17(7-13-20)25-26-24-22(21-4-2-3-5-23(21)28-24)14-15-29(26)16-30(25)19-10-8-18(27)9-11-19/h2-16,28H,1H3/q+1
InChIKeyNDWXSNBLQCNAMN-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.67
Rot. Bonds3

About 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene

4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene (PubChem CID 175985529) has the molecular formula C26H19FN3O+ and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
PubChem CID175985529
Molecular FormulaC26H19FN3O+
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
SMILESCOc1ccc(-c2c3c4[nH]c5ccccc5c4cc[n+]3cn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H19FN3O/c1-31-20-12-6-17(7-13-20)25-26-24-22(21-4-2-3-5-23(21)28-24)14-15-29(26)16-30(25)19-10-8-18(27)9-11-19/h2-16,28H,1H3/q+1
InChIKeyNDWXSNBLQCNAMN-UHFFFAOYSA-N
XLogP5.67
TPSA34.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene with MolForge

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Related Compounds

3-(3-fluorophenyl)-4-(4-fluorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
CID 175985483
4-(4-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene
CID 170637609
3-(4-bromophenyl)-4-(3-fluorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene chloride
CID 170637495
4-(3-chlorophenyl)-3-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene chloride
CID 170637480
4-(3-bromophenyl)-3-(4-chlorophenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene chloride
CID 170637552
12-bromo-3-(2-bromophenyl)-4-phenyl-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10(15),11,13-heptaene chloride
CID 170637544
7-methoxy-3,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaene
CID 24774105
1-(4-fluorophenyl)-2-(4-methoxyphenyl)benzimidazole
CID 134816858
4-(4-bromophenyl)-3-(4-chlorophenyl)-4,20-diaza-6-azoniapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2,5,7,9,11,14,16,18-nonaene chloride
CID 170637520
2,3-bis(4-methoxyphenyl)-1H-indole
CID 21129
4-(4-fluorophenyl)-2-methoxy-5H-pyrido[3,2-b]indole-3-carbonitrile
CID 171985974
4-(4-methoxyphenyl)-1,2-diphenyl-9H-carbazole
CID 102141749

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene?
The IUPAC name of 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene (CID 175985529) is 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene.
What is the SMILES notation for 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene?
The canonical SMILES for 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene is COc1ccc(-c2c3c4[nH]c5ccccc5c4cc[n+]3cn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene?
The InChIKey is NDWXSNBLQCNAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN3O/c1-31-20-12-6-17(7-13-20)25-26-24-22(21-4-2-3-5-23(21)28-24)14-15-29(26)16-30(25)19-10-8-18(27)9-11-19/h2-16,28H,1H3/q+1.
What are the key properties of 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene?
4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene has a molecular weight of 408.46 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,16-diaza-6-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,7,10,12,14-heptaene is sourced from PubChem (CID 175985529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).