3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene

C25H17BrClN3 — CID 155519041

IUPAC3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene
SMILESClc1ccc(-c2nc(-c3ccc(Br)cc3)c3n2CCc2c-3[nH]c3ccccc23)cc1
InChIInChI=1S/C25H17BrClN3/c26-17-9-5-15(6-10-17)22-24-23-20(19-3-1-2-4-21(19)28-23)13-14-30(24)25(29-22)16-7-11-18(27)12-8-16/h1-12,28H,13-14H2
InChIKeyVMJFTTYISKHODM-UHFFFAOYSA-N
MW474.79 g/mol
LogP7.34
Rot. Bonds2

About 3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene

3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene (PubChem CID 155519041) has the molecular formula C25H17BrClN3 and a molecular weight of 474.79 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene
PubChem CID155519041
Molecular FormulaC25H17BrClN3
Molecular Weight474.79 g/mol
Exact Mass473.03
IUPAC Name3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene
SMILESClc1ccc(-c2nc(-c3ccc(Br)cc3)c3n2CCc2c-3[nH]c3ccccc23)cc1
InChIInChI=1S/C25H17BrClN3/c26-17-9-5-15(6-10-17)22-24-23-20(19-3-1-2-4-21(19)28-23)13-14-30(24)25(29-22)16-7-11-18(27)12-8-16/h1-12,28H,13-14H2
InChIKeyVMJFTTYISKHODM-UHFFFAOYSA-N
XLogP7.34
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.79
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene?
The IUPAC name of 3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene (CID 155519041) is 3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene.
What is the SMILES notation for 3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene?
The canonical SMILES for 3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene is Clc1ccc(-c2nc(-c3ccc(Br)cc3)c3n2CCc2c-3[nH]c3ccccc23)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene?
The InChIKey is VMJFTTYISKHODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrClN3/c26-17-9-5-15(6-10-17)22-24-23-20(19-3-1-2-4-21(19)28-23)13-14-30(24)25(29-22)16-7-11-18(27)12-8-16/h1-12,28H,13-14H2.
What are the key properties of 3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene?
3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene has a molecular weight of 474.79 g/mol, XLogP of 7.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(4-chlorophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaene is sourced from PubChem (CID 155519041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).