9-(4-bromophenyl)-4-chloro-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

C24H14BrCl3N4O — CID 4256575

About 9-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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 4256575) has the molecular formula C24H14BrCl3N4O and a molecular weight of 560.67 g/mol. Its IUPAC name is 9-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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: 4256575
• Molecular Formula: C24H14BrCl3N4O
• Molecular Weight: 560.67 g/mol
• Exact Mass: 557.94
• IUPAC Name: 9-(4-bromophenyl)-4-chloro-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)c2cc(Cl)ccc2OC3c2ccc(Br)cc2)c(Cl)c1
• InChI: InChI=1S/C24H14BrCl3N4O/c25-13-3-1-12(2-4-13)23-20-21(17-9-14(26)6-8-19(17)33-23)31-24-29-11-30-32(24)22(20)16-7-5-15(27)10-18(16)28/h1-11,22-23H,(H,29,30,31)
• InChIKey: SKILBXUFGTVBTC-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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 4256575) is 9-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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)c2cc(Cl)ccc2OC3c2ccc(Br)cc2)c(Cl)c1.

What is the InChIKey of 9-(4-bromophenyl)-4-chloro-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 SKILBXUFGTVBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrCl3N4O/c25-13-3-1-12(2-4-13)23-20-21(17-9-14(26)6-8-19(17)33-23)31-24-29-11-30-32(24)22(20)16-7-5-15(27)10-18(16)28/h1-11,22-23H,(H,29,30,31).

What are the key properties of 9-(4-bromophenyl)-4-chloro-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-(4-bromophenyl)-4-chloro-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 560.67 g/mol, XLogP of 7.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-bromophenyl)-4-chloro-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 4256575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).