CID 157445749

C34H40BBrN4O6S2 — CID 157445749

IUPAC—
SMILESCc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ccnc32)cc1.[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C20H23BN2O4S.C14H11BrN2O2S.3H2/c1-14-6-8-15(9-7-14)28(24,25)23-13-11-16-17(10-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17;;;/h6-13H,1-5H3;2-9H,1H3;3*1H/i;;2*1+1D;1+1
InChIKeyBSEVKYGWEGJNRH-SAMCATKDSA-N
MW760.60 g/mol
LogP6.96
Rot. Bonds5

About CID 157445749

CID 157445749 (PubChem CID 157445749) has the molecular formula C34H40BBrN4O6S2 and a molecular weight of 760.60 g/mol.

Molecular Properties

Compound NameCID 157445749
PubChem CID157445749
Molecular FormulaC34H40BBrN4O6S2
Molecular Weight760.60 g/mol
Exact Mass759.20
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ccnc32)cc1.[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C20H23BN2O4S.C14H11BrN2O2S.3H2/c1-14-6-8-15(9-7-14)28(24,25)23-13-11-16-17(10-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17;;;/h6-13H,1-5H3;2-9H,1H3;3*1H/i;;2*1+1D;1+1
InChIKeyBSEVKYGWEGJNRH-SAMCATKDSA-N
XLogP6.96
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.60
LogP ≤ 56.96
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 157445749?
The IUPAC name of CID 157445749 (CID 157445749) is not available.
What is the SMILES notation for CID 157445749?
The canonical SMILES for CID 157445749 is Cc1ccc(S(=O)(=O)n2ccc3c(B4OC(C)(C)C(C)(C)O4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ccnc32)cc1.[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 157445749?
The InChIKey is BSEVKYGWEGJNRH-SAMCATKDSA-N. The full InChI is InChI=1S/C20H23BN2O4S.C14H11BrN2O2S.3H2/c1-14-6-8-15(9-7-14)28(24,25)23-13-11-16-17(10-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17;;;/h6-13H,1-5H3;2-9H,1H3;3*1H/i;;2*1+1D;1+1.
What are the key properties of CID 157445749?
CID 157445749 has a molecular weight of 760.60 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157445749 is sourced from PubChem (CID 157445749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).