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

C25H16BrCl2N3 — CID 170637552

About 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

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 (PubChem CID 170637552) has the molecular formula C25H16BrCl2N3 and a molecular weight of 509.23 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170637552
• Molecular Formula: C25H16BrCl2N3
• Molecular Weight: 509.23 g/mol
• Exact Mass: 506.99
• IUPAC Name: 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
• SMILES: Clc1ccc(-c2c3c4[nH]c5ccccc5c4cc[n+]3cn2-c2cccc(Br)c2)cc1.[Cl-]
• InChI: InChI=1S/C25H16BrClN3.ClH/c26-17-4-3-5-19(14-17)30-15-29-13-12-21-20-6-1-2-7-22(20)28-23(21)25(29)24(30)16-8-10-18(27)11-9-16;/h1-15,28H;1H/q+1;/p-1
• InChIKey: UWYVOYCHWXFMRL-UHFFFAOYSA-M
• XLogP: 3.94
• TPSA: 24.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.23
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Clc1ccc(-c2c3c4[nH]c5ccccc5c4cc[n+]3cn2-c2cccc(Br)c2)cc1.[Cl-].

What is the InChIKey of 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?

The InChIKey is UWYVOYCHWXFMRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H16BrClN3.ClH/c26-17-4-3-5-19(14-17)30-15-29-13-12-21-20-6-1-2-7-22(20)28-23(21)25(29)24(30)16-8-10-18(27)11-9-16;/h1-15,28H;1H/q+1;/p-1.

What are the key properties of 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?

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 has a molecular weight of 509.23 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170637552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).