15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

C23H11BrN2 — CID 164839418

About 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene

15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 164839418) has the molecular formula C23H11BrN2 and a molecular weight of 395.26 g/mol. Its IUPAC name is 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 164839418
• Molecular Formula: C23H11BrN2
• Molecular Weight: 395.26 g/mol
• Exact Mass: 394.01
• IUPAC Name: 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: [C-]#[N+]c1cc2cc(Br)cc3c4cccc5c6ccccc6n(c(c1)c23)c45
• InChI: InChI=1S/C23H11BrN2/c1-25-15-10-13-9-14(24)11-19-18-7-4-6-17-16-5-2-3-8-20(16)26(23(17)18)21(12-15)22(13)19/h2-12H
• InChIKey: WPFZRQBWELZNBC-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 8.77 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.26
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 164839418) is 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is [C-]#[N+]c1cc2cc(Br)cc3c4cccc5c6ccccc6n(c(c1)c23)c45.

What is the InChIKey of 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is WPFZRQBWELZNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11BrN2/c1-25-15-10-13-9-14(24)11-19-18-7-4-6-17-16-5-2-3-8-20(16)26(23(17)18)21(12-15)22(13)19/h2-12H.

What are the key properties of 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene?

15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 395.26 g/mol, XLogP of 7.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 15-bromo-19-isocyano-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 164839418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).