CID 160523315

C44H52Br5F10K2O7+ — CID 160523315

IUPAC—
SMILESBrCC(CBr)(CBr)CBr.Cc1cc(C)cc(OCC(CBr)(COc2cc(C)cc(C(F)(F)F)c2)COc2cc(C)cc(C(F)(F)F)c2)c1.Cc1cc(O)cc(C(F)(F)F)c1.[2H]OOC=O.[3H][3H].[CH2-]F.[H][3H].[K+].[K+]
InChIInChI=1S/C29H29BrF6O3.C8H7F3O.C5H8Br4.CH2F.CH2O3.2K.2H2/c1-18-5-19(2)9-24(8-18)37-15-27(14-30,16-38-25-10-20(3)6-22(12-25)28(31,32)33)17-39-26-11-21(4)7-23(13-26)29(34,35)36;1-5-2-6(8(9,10)11)4-7(12)3-5;6-1-5(2-7,3-8)4-9;1-2;2-1-4-3;;;;/h5-13H,14-17H2,1-4H3;2-4,12H,1H3;1-4H2;1H2;1,3H;;;2*1H/q;;;-1;;2*+1;;/i;;;;;;;1+2T;1+2/hD
InChIKeyBVVVCOMLTKKMSG-GMICBOFNSA-N
MW1367.62 g/mol
LogP10.03
Rot. Bonds16

About CID 160523315

CID 160523315 (PubChem CID 160523315) has the molecular formula C44H52Br5F10K2O7+ and a molecular weight of 1367.62 g/mol.

Molecular Properties

Compound NameCID 160523315
PubChem CID160523315
Molecular FormulaC44H52Br5F10K2O7+
Molecular Weight1367.62 g/mol
Exact Mass1361.90
IUPAC Name—
SMILESBrCC(CBr)(CBr)CBr.Cc1cc(C)cc(OCC(CBr)(COc2cc(C)cc(C(F)(F)F)c2)COc2cc(C)cc(C(F)(F)F)c2)c1.Cc1cc(O)cc(C(F)(F)F)c1.[2H]OOC=O.[3H][3H].[CH2-]F.[H][3H].[K+].[K+]
InChIInChI=1S/C29H29BrF6O3.C8H7F3O.C5H8Br4.CH2F.CH2O3.2K.2H2/c1-18-5-19(2)9-24(8-18)37-15-27(14-30,16-38-25-10-20(3)6-22(12-25)28(31,32)33)17-39-26-11-21(4)7-23(13-26)29(34,35)36;1-5-2-6(8(9,10)11)4-7(12)3-5;6-1-5(2-7,3-8)4-9;1-2;2-1-4-3;;;;/h5-13H,14-17H2,1-4H3;2-4,12H,1H3;1-4H2;1H2;1,3H;;;2*1H/q;;;-1;;2*+1;;/i;;;;;;;1+2T;1+2/hD
InChIKeyBVVVCOMLTKKMSG-GMICBOFNSA-N
XLogP10.03
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001367.62
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160523315?
The IUPAC name of CID 160523315 (CID 160523315) is not available.
What is the SMILES notation for CID 160523315?
The canonical SMILES for CID 160523315 is BrCC(CBr)(CBr)CBr.Cc1cc(C)cc(OCC(CBr)(COc2cc(C)cc(C(F)(F)F)c2)COc2cc(C)cc(C(F)(F)F)c2)c1.Cc1cc(O)cc(C(F)(F)F)c1.[2H]OOC=O.[3H][3H].[CH2-]F.[H][3H].[K+].[K+].
What is the InChIKey of CID 160523315?
The InChIKey is BVVVCOMLTKKMSG-GMICBOFNSA-N. The full InChI is InChI=1S/C29H29BrF6O3.C8H7F3O.C5H8Br4.CH2F.CH2O3.2K.2H2/c1-18-5-19(2)9-24(8-18)37-15-27(14-30,16-38-25-10-20(3)6-22(12-25)28(31,32)33)17-39-26-11-21(4)7-23(13-26)29(34,35)36;1-5-2-6(8(9,10)11)4-7(12)3-5;6-1-5(2-7,3-8)4-9;1-2;2-1-4-3;;;;/h5-13H,14-17H2,1-4H3;2-4,12H,1H3;1-4H2;1H2;1,3H;;;2*1H/q;;;-1;;2*+1;;/i;;;;;;;1+2T;1+2/hD.
What are the key properties of CID 160523315?
CID 160523315 has a molecular weight of 1367.62 g/mol, XLogP of 10.03, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160523315 is sourced from PubChem (CID 160523315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).