CID 158098763

C40H54BIN4O8 — CID 158098763

IUPAC—
SMILESCC(C)(O)C(C)(C)O.COC(=O)c1ccc(C)c(-c2cnc(C3CCOCC3)[nH]2)c1.Ic1cnc(C2CCOCC2)[nH]1.[B]c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C17H20N2O3.C9H9BO2.C8H11IN2O.C6H14O2/c1-11-3-4-13(17(20)21-2)9-14(11)15-10-18-16(19-15)12-5-7-22-8-6-12;1-6-3-4-7(5-8(6)10)9(11)12-2;9-7-5-10-8(11-7)6-1-3-12-4-2-6;1-5(2,7)6(3,4)8/h3-4,9-10,12H,5-8H2,1-2H3,(H,18,19);3-5H,1-2H3;5-6H,1-4H2,(H,10,11);7-8H,1-4H3
InChIKeyYYNODRVAQVOYOE-UHFFFAOYSA-N
MW856.61 g/mol
LogP6.08
Rot. Bonds6

About CID 158098763

CID 158098763 (PubChem CID 158098763) has the molecular formula C40H54BIN4O8 and a molecular weight of 856.61 g/mol.

Molecular Properties

Compound NameCID 158098763
PubChem CID158098763
Molecular FormulaC40H54BIN4O8
Molecular Weight856.61 g/mol
Exact Mass856.31
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.COC(=O)c1ccc(C)c(-c2cnc(C3CCOCC3)[nH]2)c1.Ic1cnc(C2CCOCC2)[nH]1.[B]c1cc(C(=O)OC)ccc1C
InChIInChI=1S/C17H20N2O3.C9H9BO2.C8H11IN2O.C6H14O2/c1-11-3-4-13(17(20)21-2)9-14(11)15-10-18-16(19-15)12-5-7-22-8-6-12;1-6-3-4-7(5-8(6)10)9(11)12-2;9-7-5-10-8(11-7)6-1-3-12-4-2-6;1-5(2,7)6(3,4)8/h3-4,9-10,12H,5-8H2,1-2H3,(H,18,19);3-5H,1-2H3;5-6H,1-4H2,(H,10,11);7-8H,1-4H3
InChIKeyYYNODRVAQVOYOE-UHFFFAOYSA-N
XLogP6.08
TPSA168.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.61
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158098763?
The IUPAC name of CID 158098763 (CID 158098763) is not available.
What is the SMILES notation for CID 158098763?
The canonical SMILES for CID 158098763 is CC(C)(O)C(C)(C)O.COC(=O)c1ccc(C)c(-c2cnc(C3CCOCC3)[nH]2)c1.Ic1cnc(C2CCOCC2)[nH]1.[B]c1cc(C(=O)OC)ccc1C.
What is the InChIKey of CID 158098763?
The InChIKey is YYNODRVAQVOYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3.C9H9BO2.C8H11IN2O.C6H14O2/c1-11-3-4-13(17(20)21-2)9-14(11)15-10-18-16(19-15)12-5-7-22-8-6-12;1-6-3-4-7(5-8(6)10)9(11)12-2;9-7-5-10-8(11-7)6-1-3-12-4-2-6;1-5(2,7)6(3,4)8/h3-4,9-10,12H,5-8H2,1-2H3,(H,18,19);3-5H,1-2H3;5-6H,1-4H2,(H,10,11);7-8H,1-4H3.
What are the key properties of CID 158098763?
CID 158098763 has a molecular weight of 856.61 g/mol, XLogP of 6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158098763 is sourced from PubChem (CID 158098763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).