16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

C17H8Br2N4 — CID 162470923

About 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (PubChem CID 162470923) has the molecular formula C17H8Br2N4 and a molecular weight of 428.09 g/mol. Its IUPAC name is 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
• PubChem CID: 162470923
• Molecular Formula: C17H8Br2N4
• Molecular Weight: 428.09 g/mol
• Exact Mass: 425.91
• IUPAC Name: 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
• SMILES: Brc1cc(Br)c2c(c1)nc1c3cccnc3c3cccnc3n12
• InChI: InChI=1S/C17H8Br2N4/c18-9-7-12(19)15-13(8-9)22-17-11-4-1-5-20-14(11)10-3-2-6-21-16(10)23(15)17/h1-8H
• InChIKey: HXDWFKDBAPHHEU-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.09
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?

The IUPAC name of 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (CID 162470923) is 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.

What is the SMILES notation for 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?

The canonical SMILES for 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is Brc1cc(Br)c2c(c1)nc1c3cccnc3c3cccnc3n12.

What is the InChIKey of 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?

The InChIKey is HXDWFKDBAPHHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Br2N4/c18-9-7-12(19)15-13(8-9)22-17-11-4-1-5-20-14(11)10-3-2-6-21-16(10)23(15)17/h1-8H.

What are the key properties of 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?

16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene has a molecular weight of 428.09 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,18-dibromo-6,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 162470923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).