6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene

C22H12BrN — CID 122205035

IUPAC6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene
SMILESBrc1cc2cccc3c4c5ccccc5[nH]c4c4cccc1c4c23
InChIInChI=1S/C22H12BrN/c23-17-11-12-5-3-8-15-19(12)20-13(17)7-4-9-16(20)22-21(15)14-6-1-2-10-18(14)24-22/h1-11,24H
InChIKeyAYKOMGIBAKRUND-UHFFFAOYSA-N
MW370.25 g/mol
LogP6.98
Rot. Bonds

About 6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene

6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene (PubChem CID 122205035) has the molecular formula C22H12BrN and a molecular weight of 370.25 g/mol. Its IUPAC name is 6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene.

Molecular Properties

Compound Name6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene
PubChem CID122205035
Molecular FormulaC22H12BrN
Molecular Weight370.25 g/mol
Exact Mass369.02
IUPAC Name6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene
SMILESBrc1cc2cccc3c4c5ccccc5[nH]c4c4cccc1c4c23
InChIInChI=1S/C22H12BrN/c23-17-11-12-5-3-8-15-19(12)20-13(17)7-4-9-16(20)22-21(15)14-6-1-2-10-18(14)24-22/h1-11,24H
InChIKeyAYKOMGIBAKRUND-UHFFFAOYSA-N
XLogP6.98
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.25
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene?
The IUPAC name of 6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene (CID 122205035) is 6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene.
What is the SMILES notation for 6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene?
The canonical SMILES for 6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene is Brc1cc2cccc3c4c5ccccc5[nH]c4c4cccc1c4c23.
What is the InChIKey of 6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene?
The InChIKey is AYKOMGIBAKRUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrN/c23-17-11-12-5-3-8-15-19(12)20-13(17)7-4-9-16(20)22-21(15)14-6-1-2-10-18(14)24-22/h1-11,24H.
What are the key properties of 6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene?
6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene has a molecular weight of 370.25 g/mol, XLogP of 6.98, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-20-azahexacyclo[10.9.2.05,22.08,23.013,21.014,19]tricosa-1,3,5,7,9,11,13(21),14,16,18,22-undecaene is sourced from PubChem (CID 122205035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).