CID 160800644

C48H60B3BrClN4O6 — CID 160800644

IUPAC—
SMILESCC(O)c1cccc2c1CCN([B]C=O)[C@H]2C.CC(O)c1cccc2c1CCN[C@H]2C.C[C@H]1c2cccc(Br)c2CCN1[B]C=O.C[C@H]1c2cccc(C=O)c2CCN1[B]C=O.Cl
InChIInChI=1S/C13H17BNO2.C12H13BNO2.C12H17NO.C11H12BBrNO.ClH/c1-9-11-4-3-5-12(10(2)17)13(11)6-7-15(9)14-8-16;1-9-11-4-2-3-10(7-15)12(11)5-6-14(9)13-8-16;1-8-10-4-3-5-11(9(2)14)12(10)6-7-13-8;1-8-9-3-2-4-11(13)10(9)5-6-14(8)12-7-15;/h3-5,8-10,17H,6-7H2,1-2H3;2-4,7-9H,5-6H2,1H3;3-5,8-9,13-14H,6-7H2,1-2H3;2-4,7-8H,5-6H2,1H3;1H/t9-,10?;9-;8-,9?;8-;/m0000./s1
InChIKeyYZGXUFAKAUEKSL-CNAOOMPRSA-N
MW936.82 g/mol
LogP7.24
Rot. Bonds9

About CID 160800644

CID 160800644 (PubChem CID 160800644) has the molecular formula C48H60B3BrClN4O6 and a molecular weight of 936.82 g/mol.

Molecular Properties

Compound NameCID 160800644
PubChem CID160800644
Molecular FormulaC48H60B3BrClN4O6
Molecular Weight936.82 g/mol
Exact Mass935.37
IUPAC Name—
SMILESCC(O)c1cccc2c1CCN([B]C=O)[C@H]2C.CC(O)c1cccc2c1CCN[C@H]2C.C[C@H]1c2cccc(Br)c2CCN1[B]C=O.C[C@H]1c2cccc(C=O)c2CCN1[B]C=O.Cl
InChIInChI=1S/C13H17BNO2.C12H13BNO2.C12H17NO.C11H12BBrNO.ClH/c1-9-11-4-3-5-12(10(2)17)13(11)6-7-15(9)14-8-16;1-9-11-4-2-3-10(7-15)12(11)5-6-14(9)13-8-16;1-8-10-4-3-5-11(9(2)14)12(10)6-7-13-8;1-8-9-3-2-4-11(13)10(9)5-6-14(8)12-7-15;/h3-5,8-10,17H,6-7H2,1-2H3;2-4,7-9H,5-6H2,1H3;3-5,8-9,13-14H,6-7H2,1-2H3;2-4,7-8H,5-6H2,1H3;1H/t9-,10?;9-;8-,9?;8-;/m0000./s1
InChIKeyYZGXUFAKAUEKSL-CNAOOMPRSA-N
XLogP7.24
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.82
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 160800644?
The IUPAC name of CID 160800644 (CID 160800644) is not available.
What is the SMILES notation for CID 160800644?
The canonical SMILES for CID 160800644 is CC(O)c1cccc2c1CCN([B]C=O)[C@H]2C.CC(O)c1cccc2c1CCN[C@H]2C.C[C@H]1c2cccc(Br)c2CCN1[B]C=O.C[C@H]1c2cccc(C=O)c2CCN1[B]C=O.Cl.
What is the InChIKey of CID 160800644?
The InChIKey is YZGXUFAKAUEKSL-CNAOOMPRSA-N. The full InChI is InChI=1S/C13H17BNO2.C12H13BNO2.C12H17NO.C11H12BBrNO.ClH/c1-9-11-4-3-5-12(10(2)17)13(11)6-7-15(9)14-8-16;1-9-11-4-2-3-10(7-15)12(11)5-6-14(9)13-8-16;1-8-10-4-3-5-11(9(2)14)12(10)6-7-13-8;1-8-9-3-2-4-11(13)10(9)5-6-14(8)12-7-15;/h3-5,8-10,17H,6-7H2,1-2H3;2-4,7-9H,5-6H2,1H3;3-5,8-9,13-14H,6-7H2,1-2H3;2-4,7-8H,5-6H2,1H3;1H/t9-,10?;9-;8-,9?;8-;/m0000./s1.
What are the key properties of CID 160800644?
CID 160800644 has a molecular weight of 936.82 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160800644 is sourced from PubChem (CID 160800644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).