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

C25H16F2N3+ — CID 175985483

IUPAC3-(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
SMILESFc1ccc(-n2c[n+]3ccc4c5ccccc5[nH]c4c3c2-c2cccc(F)c2)cc1
InChIInChI=1S/C25H16F2N3/c26-17-8-10-19(11-9-17)30-15-29-13-12-21-20-6-1-2-7-22(20)28-23(21)25(29)24(30)16-4-3-5-18(27)14-16/h1-15,28H/q+1
InChIKeyFRULCBBMGSYYHZ-UHFFFAOYSA-N
MW396.42 g/mol
LogP5.80
Rot. Bonds2

About 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

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 (PubChem CID 175985483) has the molecular formula C25H16F2N3+ and a molecular weight of 396.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID175985483
Molecular FormulaC25H16F2N3+
Molecular Weight396.42 g/mol
Exact Mass396.13
IUPAC Name3-(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
SMILESFc1ccc(-n2c[n+]3ccc4c5ccccc5[nH]c4c3c2-c2cccc(F)c2)cc1
InChIInChI=1S/C25H16F2N3/c26-17-8-10-19(11-9-17)30-15-29-13-12-21-20-6-1-2-7-22(20)28-23(21)25(29)24(30)16-4-3-5-18(27)14-16/h1-15,28H/q+1
InChIKeyFRULCBBMGSYYHZ-UHFFFAOYSA-N
XLogP5.80
TPSA24.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-(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
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
2-fluoro-5,11-dihydroquinolino[3,2-b]quinoline-6,12-dione
CID 58939138
1-[4-[4-[4-[4-(9H-carbazol-1-yl)phenyl]phenyl]phenyl]phenyl]-9H-carbazole
CID 175958773
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
9H-carbazol-1-ylmethanol
CID 10987211
2-(3-phenylphenyl)-9H-carbazole
CID 135143847
3-(3-fluorophenyl)-1H-indole-2-carboxylic acid
CID 82120262

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccc(-n2c[n+]3ccc4c5ccccc5[nH]c4c3c2-c2cccc(F)c2)cc1.
What is the InChIKey of 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?
The InChIKey is FRULCBBMGSYYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N3/c26-17-8-10-19(11-9-17)30-15-29-13-12-21-20-6-1-2-7-22(20)28-23(21)25(29)24(30)16-4-3-5-18(27)14-16/h1-15,28H/q+1.
What are the key properties of 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?
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 has a molecular weight of 396.42 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175985483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).