11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene

C26H14Br2N2 — CID 91603904

IUPAC11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
SMILESBrc1ccccc1-c1nnc(-c2ccccc2Br)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C26H14Br2N2/c27-20-13-3-1-9-16(20)25-23-18-11-5-7-15-8-6-12-19(22(15)18)24(23)26(30-29-25)17-10-2-4-14-21(17)28/h1-14H
InChIKeyGKOXARNODOEJMG-UHFFFAOYSA-N
MW514.22 g/mol
LogP8.14
Rot. Bonds2

About 11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene

11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene (PubChem CID 91603904) has the molecular formula C26H14Br2N2 and a molecular weight of 514.22 g/mol. Its IUPAC name is 11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene.

Molecular Properties

Compound Name11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
PubChem CID91603904
Molecular FormulaC26H14Br2N2
Molecular Weight514.22 g/mol
Exact Mass511.95
IUPAC Name11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
SMILESBrc1ccccc1-c1nnc(-c2ccccc2Br)c2c1-c1cccc3cccc-2c13
InChIInChI=1S/C26H14Br2N2/c27-20-13-3-1-9-16(20)25-23-18-11-5-7-15-8-6-12-19(22(15)18)24(23)26(30-29-25)17-10-2-4-14-21(17)28/h1-14H
InChIKeyGKOXARNODOEJMG-UHFFFAOYSA-N
XLogP8.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.22
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_Da(2)', 'substructure': 'N/A'}

Analyze 11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?
The IUPAC name of 11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene (CID 91603904) is 11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene.
What is the SMILES notation for 11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?
The canonical SMILES for 11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene is Brc1ccccc1-c1nnc(-c2ccccc2Br)c2c1-c1cccc3cccc-2c13.
What is the InChIKey of 11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?
The InChIKey is GKOXARNODOEJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Br2N2/c27-20-13-3-1-9-16(20)25-23-18-11-5-7-15-8-6-12-19(22(15)18)24(23)26(30-29-25)17-10-2-4-14-21(17)28/h1-14H.
What are the key properties of 11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene?
11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene has a molecular weight of 514.22 g/mol, XLogP of 8.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14-bis(2-bromophenyl)-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene is sourced from PubChem (CID 91603904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).