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

C25H16BrClFN3 — CID 170637495

IUPAC3-(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
SMILESFc1cccc(-n2c[n+]3ccc4c5ccccc5[nH]c4c3c2-c2ccc(Br)cc2)c1.[Cl-]
InChIInChI=1S/C25H16BrFN3.ClH/c26-17-10-8-16(9-11-17)24-25-23-21(20-6-1-2-7-22(20)28-23)12-13-29(25)15-30(24)19-5-3-4-18(27)14-19;/h1-15,28H;1H/q+1;/p-1
InChIKeyUEMFBGHJZMNYFA-UHFFFAOYSA-M
MW492.78 g/mol
LogP3.42
Rot. Bonds2

About 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

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 (PubChem CID 170637495) has the molecular formula C25H16BrClFN3 and a molecular weight of 492.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID170637495
Molecular FormulaC25H16BrClFN3
Molecular Weight492.78 g/mol
Exact Mass491.02
IUPAC Name3-(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
SMILESFc1cccc(-n2c[n+]3ccc4c5ccccc5[nH]c4c3c2-c2ccc(Br)cc2)c1.[Cl-]
InChIInChI=1S/C25H16BrFN3.ClH/c26-17-10-8-16(9-11-17)24-25-23-21(20-6-1-2-7-22(20)28-23)12-13-29(25)15-30(24)19-5-3-4-18(27)14-19;/h1-15,28H;1H/q+1;/p-1
InChIKeyUEMFBGHJZMNYFA-UHFFFAOYSA-M
XLogP3.42
TPSA24.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.78
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(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-(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
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
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
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
1-[3-(4-bromophenyl)-5-(9H-carbazol-1-yl)phenyl]-9H-carbazole
CID 67532426
5-(4-bromophenyl)-11H-indolo[3,2-c]isoquinoline
CID 101486334
7-bromo-9H-carbazol-1-ol
CID 151328932
1-[4-[4-[4-[4-(9H-carbazol-1-yl)phenyl]phenyl]phenyl]phenyl]-9H-carbazole
CID 175958773
1-[4-(2-bromophenyl)phenyl]-9H-carbazole
CID 175063939

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1cccc(-n2c[n+]3ccc4c5ccccc5[nH]c4c3c2-c2ccc(Br)cc2)c1.[Cl-].
What is the InChIKey of 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?
The InChIKey is UEMFBGHJZMNYFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H16BrFN3.ClH/c26-17-10-8-16(9-11-17)24-25-23-21(20-6-1-2-7-22(20)28-23)12-13-29(25)15-30(24)19-5-3-4-18(27)14-19;/h1-15,28H;1H/q+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 492.78 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170637495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).