6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate

C24H24Br2Cl2O2 — CID 70511753

IUPAC6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(Br)C(Cl)(Cl)Br)[C@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2
InChIInChI=1S/C24H24Br2Cl2O2/c1-23(2)19(21(25)24(26,27)28)20(23)22(29)30-13-15-9-6-12-18-16-10-4-3-7-14(16)8-5-11-17(15)18/h3-4,6-7,9-10,12,19-21H,5,8,11,13H2,1-2H3/t19?,20-,21?/m0/s1
InChIKeyCRBVXVPZJNYZOF-KBWCOIMZSA-N
MW575.17 g/mol
LogP7.45
Rot. Bonds5

About 6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate

6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 70511753) has the molecular formula C24H24Br2Cl2O2 and a molecular weight of 575.17 g/mol. Its IUPAC name is 6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID70511753
Molecular FormulaC24H24Br2Cl2O2
Molecular Weight575.17 g/mol
Exact Mass571.95
IUPAC Name6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(Br)C(Cl)(Cl)Br)[C@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2
InChIInChI=1S/C24H24Br2Cl2O2/c1-23(2)19(21(25)24(26,27)28)20(23)22(29)30-13-15-9-6-12-18-16-10-4-3-7-14(16)8-5-11-17(15)18/h3-4,6-7,9-10,12,19-21H,5,8,11,13H2,1-2H3/t19?,20-,21?/m0/s1
InChIKeyCRBVXVPZJNYZOF-KBWCOIMZSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.17
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 70511753) is 6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C(Br)C(Cl)(Cl)Br)[C@H]1C(=O)OCc1cccc2c1CCCc1ccccc1-2.
What is the InChIKey of 6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CRBVXVPZJNYZOF-KBWCOIMZSA-N. The full InChI is InChI=1S/C24H24Br2Cl2O2/c1-23(2)19(21(25)24(26,27)28)20(23)22(29)30-13-15-9-6-12-18-16-10-4-3-7-14(16)8-5-11-17(15)18/h3-4,6-7,9-10,12,19-21H,5,8,11,13H2,1-2H3/t19?,20-,21?/m0/s1.
What are the key properties of 6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate?
6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 575.17 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenylmethyl (1R)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 70511753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).