[4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate

C26H28Br6O4 — CID 4861392

IUPAC[4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCC1(C)C2(C(=O)Oc3ccc(OC(=O)C45CCC(C(Br)Br)(C4Br)C5(C)C)cc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C26H28Br6O4/c1-21(2)23(17(29)30)9-11-25(21,15(23)27)19(33)35-13-5-7-14(8-6-13)36-20(34)26-12-10-24(16(26)28,18(31)32)22(26,3)4/h5-8,15-18H,9-12H2,1-4H3
InChIKeyDGAALRJHQZSLAK-UHFFFAOYSA-N
MW883.93 g/mol
LogP8.87
Rot. Bonds6

About [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate

[4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4861392) has the molecular formula C26H28Br6O4 and a molecular weight of 883.93 g/mol. Its IUPAC name is [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Name[4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
PubChem CID4861392
Molecular FormulaC26H28Br6O4
Molecular Weight883.93 g/mol
Exact Mass877.71
IUPAC Name[4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
SMILESCC1(C)C2(C(=O)Oc3ccc(OC(=O)C45CCC(C(Br)Br)(C4Br)C5(C)C)cc3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C26H28Br6O4/c1-21(2)23(17(29)30)9-11-25(21,15(23)27)19(33)35-13-5-7-14(8-6-13)36-20(34)26-12-10-24(16(26)28,18(31)32)22(26,3)4/h5-8,15-18H,9-12H2,1-4H3
InChIKeyDGAALRJHQZSLAK-UHFFFAOYSA-N
XLogP8.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.93
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4861392) is [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is CC1(C)C2(C(=O)Oc3ccc(OC(=O)C45CCC(C(Br)Br)(C4Br)C5(C)C)cc3)CCC1(C(Br)Br)C2Br.
What is the InChIKey of [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is DGAALRJHQZSLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Br6O4/c1-21(2)23(17(29)30)9-11-25(21,15(23)27)19(33)35-13-5-7-14(8-6-13)36-20(34)26-12-10-24(16(26)28,18(31)32)22(26,3)4/h5-8,15-18H,9-12H2,1-4H3.
What are the key properties of [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
[4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 883.93 g/mol, XLogP of 8.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4861392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).