4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene

C19H10BrClN4 — CID 71593608

About 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene

4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene (PubChem CID 71593608) has the molecular formula C19H10BrClN4 and a molecular weight of 409.67 g/mol. Its IUPAC name is 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene.

Molecular Properties

• Compound Name: 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
• PubChem CID: 71593608
• Molecular Formula: C19H10BrClN4
• Molecular Weight: 409.67 g/mol
• Exact Mass: 407.98
• IUPAC Name: 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene
• SMILES: Clc1c2cnc3c(cnn3-c3ccccc3)c2nc2cccc(Br)c12
• InChI: InChI=1S/C19H10BrClN4/c20-14-7-4-8-15-16(14)17(21)12-9-22-19-13(18(12)24-15)10-23-25(19)11-5-2-1-3-6-11/h1-10H
• InChIKey: ZJMZDAUUNLRPDD-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.67
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?

The IUPAC name of 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene (CID 71593608) is 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene.

What is the SMILES notation for 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?

The canonical SMILES for 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene is Clc1c2cnc3c(cnn3-c3ccccc3)c2nc2cccc(Br)c12.

What is the InChIKey of 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?

The InChIKey is ZJMZDAUUNLRPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrClN4/c20-14-7-4-8-15-16(14)17(21)12-9-22-19-13(18(12)24-15)10-23-25(19)11-5-2-1-3-6-11/h1-10H.

What are the key properties of 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene?

4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene has a molecular weight of 409.67 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-chloro-14-phenyl-9,13,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),2,4,6,8,10,12,15-octaene is sourced from PubChem (CID 71593608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).