2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione

C22H12Br4N2O2 — CID 22708321

IUPAC2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione
SMILESO=C1C(Br)=CC(=O)C(Br)(c2c[nH]c3ccc(Br)cc23)C1c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C22H12Br4N2O2/c23-10-1-3-17-12(5-10)14(8-27-17)20-21(30)16(25)7-19(29)22(20,26)15-9-28-18-4-2-11(24)6-13(15)18/h1-9,20,27-28H
InChIKeyIKSAVUYLHPSJQV-UHFFFAOYSA-N
MW655.97 g/mol
LogP6.98
Rot. Bonds2

About 2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione

2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione (PubChem CID 22708321) has the molecular formula C22H12Br4N2O2 and a molecular weight of 655.97 g/mol. Its IUPAC name is 2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione
PubChem CID22708321
Molecular FormulaC22H12Br4N2O2
Molecular Weight655.97 g/mol
Exact Mass651.76
IUPAC Name2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione
SMILESO=C1C(Br)=CC(=O)C(Br)(c2c[nH]c3ccc(Br)cc23)C1c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C22H12Br4N2O2/c23-10-1-3-17-12(5-10)14(8-27-17)20-21(30)16(25)7-19(29)22(20,26)15-9-28-18-4-2-11(24)6-13(15)18/h1-9,20,27-28H
InChIKeyIKSAVUYLHPSJQV-UHFFFAOYSA-N
XLogP6.98
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.97
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione?
The IUPAC name of 2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione (CID 22708321) is 2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione.
What is the SMILES notation for 2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione?
The canonical SMILES for 2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione is O=C1C(Br)=CC(=O)C(Br)(c2c[nH]c3ccc(Br)cc23)C1c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione?
The InChIKey is IKSAVUYLHPSJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br4N2O2/c23-10-1-3-17-12(5-10)14(8-27-17)20-21(30)16(25)7-19(29)22(20,26)15-9-28-18-4-2-11(24)6-13(15)18/h1-9,20,27-28H.
What are the key properties of 2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione?
2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione has a molecular weight of 655.97 g/mol, XLogP of 6.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-5,6-bis(5-bromo-1H-indol-3-yl)cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 22708321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).