bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

C47H30BrN7 — CID 157112810

About bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene

bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (PubChem CID 157112810) has the molecular formula C47H30BrN7 and a molecular weight of 772.71 g/mol. Its IUPAC name is bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.

Molecular Properties

• Compound Name: bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
• PubChem CID: 157112810
• Molecular Formula: C47H30BrN7
• Molecular Weight: 772.71 g/mol
• Exact Mass: 771.17
• IUPAC Name: bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
• SMILES: Brc1ccccc1.c1ccc(-c2cccc3c2nc2c4c(ccnc43)-c3ccccc3N2)cc1.c1cnc2c(c1)Nc1nc3ccccc3c3ccnc-2c13
• InChI: InChI=1S/C24H15N3.C17H10N4.C6H5Br/c1-2-7-15(8-3-1)16-10-6-11-19-22(16)27-24-21-18(13-14-25-23(19)21)17-9-4-5-12-20(17)26-24;1-2-5-12-10(4-1)11-7-9-19-16-14(11)17(20-12)21-13-6-3-8-18-15(13)16;7-6-4-2-1-3-5-6/h1-14H,(H,26,27);1-9H,(H,20,21);1-5H
• InChIKey: AHAXNTJHAIHJQX-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 88.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.71
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The IUPAC name of bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene (CID 157112810) is bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene.

What is the SMILES notation for bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The canonical SMILES for bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is Brc1ccccc1.c1ccc(-c2cccc3c2nc2c4c(ccnc43)-c3ccccc3N2)cc1.c1cnc2c(c1)Nc1nc3ccccc3c3ccnc-2c13.

What is the InChIKey of bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

The InChIKey is AHAXNTJHAIHJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3.C17H10N4.C6H5Br/c1-2-7-15(8-3-1)16-10-6-11-19-22(16)27-24-21-18(13-14-25-23(19)21)17-9-4-5-12-20(17)26-24;1-2-5-12-10(4-1)11-7-9-19-16-14(11)17(20-12)21-13-6-3-8-18-15(13)16;7-6-4-2-1-3-5-6/h1-14H,(H,26,27);1-9H,(H,20,21);1-5H.

What are the key properties of bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene?

bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene has a molecular weight of 772.71 g/mol, XLogP of 12.53, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bromobenzene;4-phenyl-2,10,20-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3(8),4,6,9,11,13(21),14,16,18-decaene;2,7,10,20-tetrazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 157112810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).