16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

C27H16BrN — CID 129176370

IUPAC16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESBrc1cc2c(-c3ccccc3)nc3ccc4ccccc4c3c2c2ccccc12
InChIInChI=1S/C27H16BrN/c28-23-16-22-25(21-13-7-6-12-20(21)23)26-19-11-5-4-8-17(19)14-15-24(26)29-27(22)18-9-2-1-3-10-18/h1-16H
InChIKeyJWCCATLJZWINCZ-UHFFFAOYSA-N
MW434.34 g/mol
LogP8.12
Rot. Bonds1

About 16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene

16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (PubChem CID 129176370) has the molecular formula C27H16BrN and a molecular weight of 434.34 g/mol. Its IUPAC name is 16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
PubChem CID129176370
Molecular FormulaC27H16BrN
Molecular Weight434.34 g/mol
Exact Mass433.05
IUPAC Name16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
SMILESBrc1cc2c(-c3ccccc3)nc3ccc4ccccc4c3c2c2ccccc12
InChIInChI=1S/C27H16BrN/c28-23-16-22-25(21-13-7-6-12-20(21)23)26-19-11-5-4-8-17(19)14-15-24(26)29-27(22)18-9-2-1-3-10-18/h1-16H
InChIKeyJWCCATLJZWINCZ-UHFFFAOYSA-N
XLogP8.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The IUPAC name of 16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene (CID 129176370) is 16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene.
What is the SMILES notation for 16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The canonical SMILES for 16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is Brc1cc2c(-c3ccccc3)nc3ccc4ccccc4c3c2c2ccccc12.
What is the InChIKey of 16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
The InChIKey is JWCCATLJZWINCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrN/c28-23-16-22-25(21-13-7-6-12-20(21)23)26-19-11-5-4-8-17(19)14-15-24(26)29-27(22)18-9-2-1-3-10-18/h1-16H.
What are the key properties of 16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene?
16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene has a molecular weight of 434.34 g/mol, XLogP of 8.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 129176370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).