CID 159931806

C43H43B2Br2N6O4S2 — CID 159931806

IUPAC—
SMILESBrc1ccnc2[nH]ccc12.Cc1ccc(S(=O)(=O)n2ccc3c(B4CC(C)(C)C(C)(C)C4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ccnc32)cc1.[B]
InChIInChI=1S/C22H27BN2O2S.C14H11BrN2O2S.C7H5BrN2.B/c1-16-6-8-17(9-7-16)28(26,27)25-13-11-18-19(10-12-24-20(18)25)23-14-21(2,3)22(4,5)15-23;1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17;8-6-2-4-10-7-5(6)1-3-9-7;/h6-13H,14-15H2,1-5H3;2-9H,1H3;1-4H,(H,9,10);
InChIKeyZELBEOFTCODUOV-UHFFFAOYSA-N
MW953.42 g/mol
LogP9.64
Rot. Bonds5

About CID 159931806

CID 159931806 (PubChem CID 159931806) has the molecular formula C43H43B2Br2N6O4S2 and a molecular weight of 953.42 g/mol.

Molecular Properties

Compound NameCID 159931806
PubChem CID159931806
Molecular FormulaC43H43B2Br2N6O4S2
Molecular Weight953.42 g/mol
Exact Mass951.13
IUPAC Name—
SMILESBrc1ccnc2[nH]ccc12.Cc1ccc(S(=O)(=O)n2ccc3c(B4CC(C)(C)C(C)(C)C4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ccnc32)cc1.[B]
InChIInChI=1S/C22H27BN2O2S.C14H11BrN2O2S.C7H5BrN2.B/c1-16-6-8-17(9-7-16)28(26,27)25-13-11-18-19(10-12-24-20(18)25)23-14-21(2,3)22(4,5)15-23;1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17;8-6-2-4-10-7-5(6)1-3-9-7;/h6-13H,14-15H2,1-5H3;2-9H,1H3;1-4H,(H,9,10);
InChIKeyZELBEOFTCODUOV-UHFFFAOYSA-N
XLogP9.64
TPSA132.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.42
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 159931806?
The IUPAC name of CID 159931806 (CID 159931806) is not available.
What is the SMILES notation for CID 159931806?
The canonical SMILES for CID 159931806 is Brc1ccnc2[nH]ccc12.Cc1ccc(S(=O)(=O)n2ccc3c(B4CC(C)(C)C(C)(C)C4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ccnc32)cc1.[B].
What is the InChIKey of CID 159931806?
The InChIKey is ZELBEOFTCODUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BN2O2S.C14H11BrN2O2S.C7H5BrN2.B/c1-16-6-8-17(9-7-16)28(26,27)25-13-11-18-19(10-12-24-20(18)25)23-14-21(2,3)22(4,5)15-23;1-10-2-4-11(5-3-10)20(18,19)17-9-7-12-13(15)6-8-16-14(12)17;8-6-2-4-10-7-5(6)1-3-9-7;/h6-13H,14-15H2,1-5H3;2-9H,1H3;1-4H,(H,9,10);.
What are the key properties of CID 159931806?
CID 159931806 has a molecular weight of 953.42 g/mol, XLogP of 9.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159931806 is sourced from PubChem (CID 159931806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).