CID 159295702

C34H44BBrN4O6S2 — CID 159295702

IUPAC—
SMILESCc1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C20H23BN2O4S.C14H11BrN2O2S.5H2/c1-14-13-16-17(21-26-19(2,3)20(4,5)27-21)11-12-22-18(16)23(14)28(24,25)15-9-7-6-8-10-15;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;;;;;/h6-13H,1-5H3;2-9H,1H3;5*1H/i;;5*1+1D
InChIKeyLAROUUBDPVRQFX-MTZIULFLSA-N
MW769.66 g/mol
LogP7.46
Rot. Bonds5

About CID 159295702

CID 159295702 (PubChem CID 159295702) has the molecular formula C34H44BBrN4O6S2 and a molecular weight of 769.66 g/mol.

Molecular Properties

Compound NameCID 159295702
PubChem CID159295702
Molecular FormulaC34H44BBrN4O6S2
Molecular Weight769.66 g/mol
Exact Mass768.26
IUPAC Name—
SMILESCc1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C20H23BN2O4S.C14H11BrN2O2S.5H2/c1-14-13-16-17(21-26-19(2,3)20(4,5)27-21)11-12-22-18(16)23(14)28(24,25)15-9-7-6-8-10-15;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;;;;;/h6-13H,1-5H3;2-9H,1H3;5*1H/i;;5*1+1D
InChIKeyLAROUUBDPVRQFX-MTZIULFLSA-N
XLogP7.46
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.66
LogP ≤ 57.46
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 159295702?
The IUPAC name of CID 159295702 (CID 159295702) is not available.
What is the SMILES notation for CID 159295702?
The canonical SMILES for CID 159295702 is Cc1cc2c(B3OC(C)(C)C(C)(C)O3)ccnc2n1S(=O)(=O)c1ccccc1.Cc1cc2c(Br)ccnc2n1S(=O)(=O)c1ccccc1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 159295702?
The InChIKey is LAROUUBDPVRQFX-MTZIULFLSA-N. The full InChI is InChI=1S/C20H23BN2O4S.C14H11BrN2O2S.5H2/c1-14-13-16-17(21-26-19(2,3)20(4,5)27-21)11-12-22-18(16)23(14)28(24,25)15-9-7-6-8-10-15;1-10-9-12-13(15)7-8-16-14(12)17(10)20(18,19)11-5-3-2-4-6-11;;;;;/h6-13H,1-5H3;2-9H,1H3;5*1H/i;;5*1+1D.
What are the key properties of CID 159295702?
CID 159295702 has a molecular weight of 769.66 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159295702 is sourced from PubChem (CID 159295702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).