9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C24H15BrCl2N4O — CID 3864702

About 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 3864702) has the molecular formula C24H15BrCl2N4O and a molecular weight of 526.22 g/mol. Its IUPAC name is 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 3864702
• Molecular Formula: C24H15BrCl2N4O
• Molecular Weight: 526.22 g/mol
• Exact Mass: 523.98
• IUPAC Name: 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: Clc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2cccc(Br)c2)c(Cl)c1
• InChI: InChI=1S/C24H15BrCl2N4O/c25-14-5-3-4-13(10-14)23-20-21(17-6-1-2-7-19(17)32-23)30-24-28-12-29-31(24)22(20)16-9-8-15(26)11-18(16)27/h1-12,22-23H,(H,28,29,30)
• InChIKey: WXXJRZZEJZOXBW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.22
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3864702) is 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is Clc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2cccc(Br)c2)c(Cl)c1.

What is the InChIKey of 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is WXXJRZZEJZOXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrCl2N4O/c25-14-5-3-4-13(10-14)23-20-21(17-6-1-2-7-19(17)32-23)30-24-28-12-29-31(24)22(20)16-9-8-15(26)11-18(16)27/h1-12,22-23H,(H,28,29,30).

What are the key properties of 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 526.22 g/mol, XLogP of 6.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-bromophenyl)-11-(2,4-dichlorophenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 3864702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).