[4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxy-3-phenylphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate

C32H32Br6O4 — CID 4861399

IUPAC[4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxy-3-phenylphenyl] 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)c(-c4ccccc4)c3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C32H32Br6O4/c1-27(2)29(23(35)36)12-14-31(27,21(29)33)25(39)41-18-10-11-20(19(16-18)17-8-6-5-7-9-17)42-26(40)32-15-13-30(22(32)34,24(37)38)28(32,3)4/h5-11,16,21-24H,12-15H2,1-4H3
InChIKeyMSLDSYOMFXXMDZ-UHFFFAOYSA-N
MW960.03 g/mol
LogP10.54
Rot. Bonds7

About [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxy-3-phenylphenyl] 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]oxy-3-phenylphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 4861399) has the molecular formula C32H32Br6O4 and a molecular weight of 960.03 g/mol. Its IUPAC name is [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxy-3-phenylphenyl] 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]oxy-3-phenylphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
PubChem CID4861399
Molecular FormulaC32H32Br6O4
Molecular Weight960.03 g/mol
Exact Mass953.74
IUPAC Name[4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxy-3-phenylphenyl] 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)c(-c4ccccc4)c3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C32H32Br6O4/c1-27(2)29(23(35)36)12-14-31(27,21(29)33)25(39)41-18-10-11-20(19(16-18)17-8-6-5-7-9-17)42-26(40)32-15-13-30(22(32)34,24(37)38)28(32,3)4/h5-11,16,21-24H,12-15H2,1-4H3
InChIKeyMSLDSYOMFXXMDZ-UHFFFAOYSA-N
XLogP10.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.03
LogP ≤ 510.54
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]oxy-3-phenylphenyl] 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]oxy-3-phenylphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate (CID 4861399) is [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxy-3-phenylphenyl] 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]oxy-3-phenylphenyl] 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]oxy-3-phenylphenyl] 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)c(-c4ccccc4)c3)CCC1(C(Br)Br)C2Br.
What is the InChIKey of [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxy-3-phenylphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is MSLDSYOMFXXMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Br6O4/c1-27(2)29(23(35)36)12-14-31(27,21(29)33)25(39)41-18-10-11-20(19(16-18)17-8-6-5-7-9-17)42-26(40)32-15-13-30(22(32)34,24(37)38)28(32,3)4/h5-11,16,21-24H,12-15H2,1-4H3.
What are the key properties of [4-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxy-3-phenylphenyl] 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]oxy-3-phenylphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 960.03 g/mol, XLogP of 10.54, 7 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]oxy-3-phenylphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 4861399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).