CID 158311481

C46H58B3BrClN4O7S3 — CID 158311481

IUPAC—
SMILESCSc1cccc2c1CCN([B]C=O)[C@H]2C.C[C@@H]1NCCc2c1cccc2S(C)(=O)=O.C[C@H]1c2cccc(Br)c2CCN1[B]C=O.C[C@H]1c2cccc(S(C)(=O)=O)c2CCN1[B]C=O.Cl
InChIInChI=1S/C12H15BNO3S.C12H15BNOS.C11H12BBrNO.C11H15NO2S.ClH/c1-9-10-4-3-5-12(18(2,16)17)11(10)6-7-14(9)13-8-15;1-9-10-4-3-5-12(16-2)11(10)6-7-14(9)13-8-15;1-8-9-3-2-4-11(13)10(9)5-6-14(8)12-7-15;1-8-9-4-3-5-11(15(2,13)14)10(9)6-7-12-8;/h3-5,8-9H,6-7H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;2-4,7-8H,5-6H2,1H3;3-5,8,12H,6-7H2,1-2H3;1H/t2*9-;2*8-;/m0000./s1
InChIKeyCGJDVMXKJVWAQU-ZKKBYKRESA-N
MW1022.98 g/mol
LogP6.85
Rot. Bonds9

About CID 158311481

CID 158311481 (PubChem CID 158311481) has the molecular formula C46H58B3BrClN4O7S3 and a molecular weight of 1022.98 g/mol.

Molecular Properties

Compound NameCID 158311481
PubChem CID158311481
Molecular FormulaC46H58B3BrClN4O7S3
Molecular Weight1022.98 g/mol
Exact Mass1021.26
IUPAC Name—
SMILESCSc1cccc2c1CCN([B]C=O)[C@H]2C.C[C@@H]1NCCc2c1cccc2S(C)(=O)=O.C[C@H]1c2cccc(Br)c2CCN1[B]C=O.C[C@H]1c2cccc(S(C)(=O)=O)c2CCN1[B]C=O.Cl
InChIInChI=1S/C12H15BNO3S.C12H15BNOS.C11H12BBrNO.C11H15NO2S.ClH/c1-9-10-4-3-5-12(18(2,16)17)11(10)6-7-14(9)13-8-15;1-9-10-4-3-5-12(16-2)11(10)6-7-14(9)13-8-15;1-8-9-3-2-4-11(13)10(9)5-6-14(8)12-7-15;1-8-9-4-3-5-11(15(2,13)14)10(9)6-7-12-8;/h3-5,8-9H,6-7H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;2-4,7-8H,5-6H2,1H3;3-5,8,12H,6-7H2,1-2H3;1H/t2*9-;2*8-;/m0000./s1
InChIKeyCGJDVMXKJVWAQU-ZKKBYKRESA-N
XLogP6.85
TPSA141.24 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.98
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158311481?
The IUPAC name of CID 158311481 (CID 158311481) is not available.
What is the SMILES notation for CID 158311481?
The canonical SMILES for CID 158311481 is CSc1cccc2c1CCN([B]C=O)[C@H]2C.C[C@@H]1NCCc2c1cccc2S(C)(=O)=O.C[C@H]1c2cccc(Br)c2CCN1[B]C=O.C[C@H]1c2cccc(S(C)(=O)=O)c2CCN1[B]C=O.Cl.
What is the InChIKey of CID 158311481?
The InChIKey is CGJDVMXKJVWAQU-ZKKBYKRESA-N. The full InChI is InChI=1S/C12H15BNO3S.C12H15BNOS.C11H12BBrNO.C11H15NO2S.ClH/c1-9-10-4-3-5-12(18(2,16)17)11(10)6-7-14(9)13-8-15;1-9-10-4-3-5-12(16-2)11(10)6-7-14(9)13-8-15;1-8-9-3-2-4-11(13)10(9)5-6-14(8)12-7-15;1-8-9-4-3-5-11(15(2,13)14)10(9)6-7-12-8;/h3-5,8-9H,6-7H2,1-2H3;3-5,8-9H,6-7H2,1-2H3;2-4,7-8H,5-6H2,1H3;3-5,8,12H,6-7H2,1-2H3;1H/t2*9-;2*8-;/m0000./s1.
What are the key properties of CID 158311481?
CID 158311481 has a molecular weight of 1022.98 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158311481 is sourced from PubChem (CID 158311481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).