5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene

C26H33Br2N3O — CID 129109411

IUPAC5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene
SMILESBrc1ccc2c(c1)C1CC(N3C4=NC5CCCCC5N4C4CCC(Br)CCC43)CCC1O2
InChIInChI=1S/C26H33Br2N3O/c27-15-5-9-22-23(10-6-15)31-21-4-2-1-3-20(21)29-26(31)30(22)17-8-12-25-19(14-17)18-13-16(28)7-11-24(18)32-25/h7,11,13,15,17,19-23,25H,1-6,8-10,12,14H2
InChIKeyXGORRASUGCIWOA-UHFFFAOYSA-N
MW563.38 g/mol
LogP6.22
Rot. Bonds1

About 5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene

5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene (PubChem CID 129109411) has the molecular formula C26H33Br2N3O and a molecular weight of 563.38 g/mol. Its IUPAC name is 5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene.

Molecular Properties

Compound Name5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene
PubChem CID129109411
Molecular FormulaC26H33Br2N3O
Molecular Weight563.38 g/mol
Exact Mass561.10
IUPAC Name5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene
SMILESBrc1ccc2c(c1)C1CC(N3C4=NC5CCCCC5N4C4CCC(Br)CCC43)CCC1O2
InChIInChI=1S/C26H33Br2N3O/c27-15-5-9-22-23(10-6-15)31-21-4-2-1-3-20(21)29-26(31)30(22)17-8-12-25-19(14-17)18-13-16(28)7-11-24(18)32-25/h7,11,13,15,17,19-23,25H,1-6,8-10,12,14H2
InChIKeyXGORRASUGCIWOA-UHFFFAOYSA-N
XLogP6.22
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.38
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene with MolForge

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

Launch Full Analysis

Related Compounds

8-bromo-2-methyl-1,2,3,4,4a,9b-hexahydrodibenzofuran
CID 139297124
6-bromo-2-cycloheptyl-3,4-dihydro-2H-chromen-4-amine
CID 114710103
(4R)-6-bromo-2-cyclopropyl-3,4-dihydro-2H-chromen-4-amine
CID 104947533
(4R)-6-bromo-2-cyclopropyl-3,4-dihydro-2H-chromen-4-ol
CID 104951380
(1S,9R)-4,12-dibromo-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 1226589
6-bromo-2-(5-methyloxolan-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114715676
(4S)-7-bromo-2-cyclohexyl-3,4-dihydro-2H-chromen-4-amine
CID 104945742
(4R)-7-bromo-2-cycloheptyl-3,4-dihydro-2H-chromen-4-amine
CID 104945493
2,8-diiodo-1,2,3,4,4a,9b-hexahydrodibenzofuran
CID 146532092
ethane;8-ethyl-1,2,3,4,4a,9b-hexahydrodibenzofuran
CID 142129797
6-bromo-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 114709987
(4S)-6-bromo-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951316

Frequently Asked Questions

What is the IUPAC name of 5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene?
The IUPAC name of 5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene (CID 129109411) is 5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene.
What is the SMILES notation for 5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene?
The canonical SMILES for 5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene is Brc1ccc2c(c1)C1CC(N3C4=NC5CCCCC5N4C4CCC(Br)CCC43)CCC1O2.
What is the InChIKey of 5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene?
The InChIKey is XGORRASUGCIWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Br2N3O/c27-15-5-9-22-23(10-6-15)31-21-4-2-1-3-20(21)29-26(31)30(22)17-8-12-25-19(14-17)18-13-16(28)7-11-24(18)32-25/h7,11,13,15,17,19-23,25H,1-6,8-10,12,14H2.
What are the key properties of 5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene?
5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene has a molecular weight of 563.38 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-9-(8-bromo-1,2,3,4,4a,9b-hexahydrodibenzofuran-2-yl)-1,9,11-triazatetracyclo[8.7.0.02,8.012,17]heptadec-10-ene is sourced from PubChem (CID 129109411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).