(1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene

C21H18Br2 — CID 97295750

IUPAC(1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene
SMILESBr[C@@H]1C=C(c2ccccc2)[C@@H]2C[C@H]1C(c1ccccc1)=C[C@H]2Br
InChIInChI=1S/C21H18Br2/c22-20-12-16(14-7-3-1-4-8-14)18-11-19(20)17(13-21(18)23)15-9-5-2-6-10-15/h1-10,12-13,18-21H,11H2/t18-,19-,20+,21+/m0/s1
InChIKeyGZMSWWLYOVNSKV-UWHLTILDSA-N
MW430.18 g/mol
LogP6.33
Rot. Bonds2

About (1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene

(1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene (PubChem CID 97295750) has the molecular formula C21H18Br2 and a molecular weight of 430.18 g/mol. Its IUPAC name is (1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene.

Molecular Properties

Compound Name(1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene
PubChem CID97295750
Molecular FormulaC21H18Br2
Molecular Weight430.18 g/mol
Exact Mass427.98
IUPAC Name(1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene
SMILESBr[C@@H]1C=C(c2ccccc2)[C@@H]2C[C@H]1C(c1ccccc1)=C[C@H]2Br
InChIInChI=1S/C21H18Br2/c22-20-12-16(14-7-3-1-4-8-14)18-11-19(20)17(13-21(18)23)15-9-5-2-6-10-15/h1-10,12-13,18-21H,11H2/t18-,19-,20+,21+/m0/s1
InChIKeyGZMSWWLYOVNSKV-UWHLTILDSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.18
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene 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

(1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene
CID 11122751
(6R)-2,5-diphenylbicyclo[4.1.0]hepta-2,4-diene
CID 145063916
(1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene
CID 95931340
(1S)-2-phenylbicyclo[2.2.1]hept-2-ene
CID 91330733
(1R,4S)-3,4-diphenylcyclopent-2-en-1-ol
CID 92533373
(2-phenylcycloprop-2-en-1-yl)benzene
CID 12828641
(1S,8R)-4,5-dimethoxy-10-phenyltetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
CID 71571107
(8aS)-5-bromo-8-phenyl-1,2,3,4,4a,8a-hexahydronaphthalene
CID 134944585
benzene;tris(1,1'-biphenyl)
CID 162155747
(1S,2R)-3-phenylcyclohex-3-ene-1,2-diol
CID 10535684
2-bromo-5-phenyl-2,3,3a,4-tetrahydroinden-1-one
CID 150262153
(4-iodo-6-phenylcyclohexen-1-yl)benzene
CID 89170851

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene?
The IUPAC name of (1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene (CID 97295750) is (1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene.
What is the SMILES notation for (1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene?
The canonical SMILES for (1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene is Br[C@@H]1C=C(c2ccccc2)[C@@H]2C[C@H]1C(c1ccccc1)=C[C@H]2Br.
What is the InChIKey of (1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene?
The InChIKey is GZMSWWLYOVNSKV-UWHLTILDSA-N. The full InChI is InChI=1S/C21H18Br2/c22-20-12-16(14-7-3-1-4-8-14)18-11-19(20)17(13-21(18)23)15-9-5-2-6-10-15/h1-10,12-13,18-21H,11H2/t18-,19-,20+,21+/m0/s1.
What are the key properties of (1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene?
(1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene has a molecular weight of 430.18 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,8R)-4,8-dibromo-2,6-diphenylbicyclo[3.3.1]nona-2,6-diene is sourced from PubChem (CID 97295750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).