CID 158448683

C41H47BN2O8 — CID 158448683

IUPAC—
SMILESC.CC(C(=O)O)c1ccc(N2Cc3ccc(CO)cc3C2=O)cc1.CC(CO)c1ccc(N2Cc3ccc(CO)cc3C2=O)cc1.[B]C1CCCO1
InChIInChI=1S/C18H17NO4.C18H19NO3.C4H7BO.CH4/c1-11(18(22)23)13-4-6-15(7-5-13)19-9-14-3-2-12(10-20)8-16(14)17(19)21;1-12(10-20)14-4-6-16(7-5-14)19-9-15-3-2-13(11-21)8-17(15)18(19)22;5-4-2-1-3-6-4;/h2-8,11,20H,9-10H2,1H3,(H,22,23);2-8,12,20-21H,9-11H2,1H3;4H,1-3H2;1H4
InChIKeyGQBZHIQNATWMGH-UHFFFAOYSA-N
MW706.64 g/mol
LogP5.89
Rot. Bonds8

About CID 158448683

CID 158448683 (PubChem CID 158448683) has the molecular formula C41H47BN2O8 and a molecular weight of 706.64 g/mol.

Molecular Properties

Compound NameCID 158448683
PubChem CID158448683
Molecular FormulaC41H47BN2O8
Molecular Weight706.64 g/mol
Exact Mass706.34
IUPAC Name—
SMILESC.CC(C(=O)O)c1ccc(N2Cc3ccc(CO)cc3C2=O)cc1.CC(CO)c1ccc(N2Cc3ccc(CO)cc3C2=O)cc1.[B]C1CCCO1
InChIInChI=1S/C18H17NO4.C18H19NO3.C4H7BO.CH4/c1-11(18(22)23)13-4-6-15(7-5-13)19-9-14-3-2-12(10-20)8-16(14)17(19)21;1-12(10-20)14-4-6-16(7-5-14)19-9-15-3-2-13(11-21)8-17(15)18(19)22;5-4-2-1-3-6-4;/h2-8,11,20H,9-10H2,1H3,(H,22,23);2-8,12,20-21H,9-11H2,1H3;4H,1-3H2;1H4
InChIKeyGQBZHIQNATWMGH-UHFFFAOYSA-N
XLogP5.89
TPSA147.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.64
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 158448683?
The IUPAC name of CID 158448683 (CID 158448683) is not available.
What is the SMILES notation for CID 158448683?
The canonical SMILES for CID 158448683 is C.CC(C(=O)O)c1ccc(N2Cc3ccc(CO)cc3C2=O)cc1.CC(CO)c1ccc(N2Cc3ccc(CO)cc3C2=O)cc1.[B]C1CCCO1.
What is the InChIKey of CID 158448683?
The InChIKey is GQBZHIQNATWMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4.C18H19NO3.C4H7BO.CH4/c1-11(18(22)23)13-4-6-15(7-5-13)19-9-14-3-2-12(10-20)8-16(14)17(19)21;1-12(10-20)14-4-6-16(7-5-14)19-9-15-3-2-13(11-21)8-17(15)18(19)22;5-4-2-1-3-6-4;/h2-8,11,20H,9-10H2,1H3,(H,22,23);2-8,12,20-21H,9-11H2,1H3;4H,1-3H2;1H4.
What are the key properties of CID 158448683?
CID 158448683 has a molecular weight of 706.64 g/mol, XLogP of 5.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158448683 is sourced from PubChem (CID 158448683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).