CID 158053013

C21H35BN6O6 — CID 158053013

IUPAC—
SMILESCOCc1cn(C)nn1.[B]C1CC(OCc2cn(CC3OC(C)CC3OC)nn2)C(COC)O1
InChIInChI=1S/C16H26BN3O5.C5H9N3O/c1-10-4-12(22-3)14(24-10)7-20-6-11(18-19-20)8-23-13-5-16(17)25-15(13)9-21-2;1-8-3-5(4-9-2)6-7-8/h6,10,12-16H,4-5,7-9H2,1-3H3;3H,4H2,1-2H3
InChIKeyWCLQFKQLEIMRTR-UHFFFAOYSA-N
MW478.36 g/mol
LogP0.25
Rot. Bonds10

About CID 158053013

CID 158053013 (PubChem CID 158053013) has the molecular formula C21H35BN6O6 and a molecular weight of 478.36 g/mol.

Molecular Properties

Compound NameCID 158053013
PubChem CID158053013
Molecular FormulaC21H35BN6O6
Molecular Weight478.36 g/mol
Exact Mass478.27
IUPAC Name—
SMILESCOCc1cn(C)nn1.[B]C1CC(OCc2cn(CC3OC(C)CC3OC)nn2)C(COC)O1
InChIInChI=1S/C16H26BN3O5.C5H9N3O/c1-10-4-12(22-3)14(24-10)7-20-6-11(18-19-20)8-23-13-5-16(17)25-15(13)9-21-2;1-8-3-5(4-9-2)6-7-8/h6,10,12-16H,4-5,7-9H2,1-3H3;3H,4H2,1-2H3
InChIKeyWCLQFKQLEIMRTR-UHFFFAOYSA-N
XLogP0.25
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.36
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 158053013?
The IUPAC name of CID 158053013 (CID 158053013) is not available.
What is the SMILES notation for CID 158053013?
The canonical SMILES for CID 158053013 is COCc1cn(C)nn1.[B]C1CC(OCc2cn(CC3OC(C)CC3OC)nn2)C(COC)O1.
What is the InChIKey of CID 158053013?
The InChIKey is WCLQFKQLEIMRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BN3O5.C5H9N3O/c1-10-4-12(22-3)14(24-10)7-20-6-11(18-19-20)8-23-13-5-16(17)25-15(13)9-21-2;1-8-3-5(4-9-2)6-7-8/h6,10,12-16H,4-5,7-9H2,1-3H3;3H,4H2,1-2H3.
What are the key properties of CID 158053013?
CID 158053013 has a molecular weight of 478.36 g/mol, XLogP of 0.25, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158053013 is sourced from PubChem (CID 158053013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).