CID 159336461

C36H62BBrN4O6S2 — CID 159336461

IUPAC—
SMILESCCc1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2n1S(=O)(=O)c1ccccc1.CCc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C21H25BN2O4S.C15H13BrN2O2S.12H2/c1-6-15-14-17-18(22-27-20(2,3)21(4,5)28-22)12-13-23-19(17)24(15)29(25,26)16-10-8-7-9-11-16;1-2-11-10-13-14(16)8-9-17-15(13)18(11)21(19,20)12-6-4-3-5-7-12;;;;;;;;;;;;/h7-14H,6H2,1-5H3;3-10H,2H2,1H3;12*1H/i;;11*1+1D;1+1
InChIKeyLFPIQPLOCCGORN-ZCUJCCOLSA-N
MW824.90 g/mol
LogP9.69
Rot. Bonds7

About CID 159336461

CID 159336461 (PubChem CID 159336461) has the molecular formula C36H62BBrN4O6S2 and a molecular weight of 824.90 g/mol.

Molecular Properties

Compound NameCID 159336461
PubChem CID159336461
Molecular FormulaC36H62BBrN4O6S2
Molecular Weight824.90 g/mol
Exact Mass823.48
IUPAC Name—
SMILESCCc1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2n1S(=O)(=O)c1ccccc1.CCc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C21H25BN2O4S.C15H13BrN2O2S.12H2/c1-6-15-14-17-18(22-27-20(2,3)21(4,5)28-22)12-13-23-19(17)24(15)29(25,26)16-10-8-7-9-11-16;1-2-11-10-13-14(16)8-9-17-15(13)18(11)21(19,20)12-6-4-3-5-7-12;;;;;;;;;;;;/h7-14H,6H2,1-5H3;3-10H,2H2,1H3;12*1H/i;;11*1+1D;1+1
InChIKeyLFPIQPLOCCGORN-ZCUJCCOLSA-N
XLogP9.69
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.90
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159336461?
The IUPAC name of CID 159336461 (CID 159336461) is not available.
What is the SMILES notation for CID 159336461?
The canonical SMILES for CID 159336461 is CCc1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2n1S(=O)(=O)c1ccccc1.CCc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 159336461?
The InChIKey is LFPIQPLOCCGORN-ZCUJCCOLSA-N. The full InChI is InChI=1S/C21H25BN2O4S.C15H13BrN2O2S.12H2/c1-6-15-14-17-18(22-27-20(2,3)21(4,5)28-22)12-13-23-19(17)24(15)29(25,26)16-10-8-7-9-11-16;1-2-11-10-13-14(16)8-9-17-15(13)18(11)21(19,20)12-6-4-3-5-7-12;;;;;;;;;;;;/h7-14H,6H2,1-5H3;3-10H,2H2,1H3;12*1H/i;;11*1+1D;1+1.
What are the key properties of CID 159336461?
CID 159336461 has a molecular weight of 824.90 g/mol, XLogP of 9.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159336461 is sourced from PubChem (CID 159336461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).