16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

C27H15BrN2 — CID 89309484

About 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (PubChem CID 89309484) has the molecular formula C27H15BrN2 and a molecular weight of 447.34 g/mol. Its IUPAC name is 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

Molecular Properties

• Compound Name: 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• PubChem CID: 89309484
• Molecular Formula: C27H15BrN2
• Molecular Weight: 447.34 g/mol
• Exact Mass: 446.04
• IUPAC Name: 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• SMILES: Brc1ccc2ccc3c4c(ccc1c24)cc1c3c2ncccc2n1-c1ccccc1
• InChI: InChI=1S/C27H15BrN2/c28-21-13-10-16-8-12-20-25-17(9-11-19(21)24(16)25)15-23-26(20)27-22(7-4-14-29-27)30(23)18-5-2-1-3-6-18/h1-15H
• InChIKey: YCHGJPVSEFENCL-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.34
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The IUPAC name of 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (CID 89309484) is 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

What is the SMILES notation for 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The canonical SMILES for 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is Brc1ccc2ccc3c4c(ccc1c24)cc1c3c2ncccc2n1-c1ccccc1.

What is the InChIKey of 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The InChIKey is YCHGJPVSEFENCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15BrN2/c28-21-13-10-16-8-12-20-25-17(9-11-19(21)24(16)25)15-23-26(20)27-22(7-4-14-29-27)30(23)18-5-2-1-3-6-18/h1-15H.

What are the key properties of 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene has a molecular weight of 447.34 g/mol, XLogP of 7.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-bromo-9-phenyl-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 89309484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).