CID 89128837

C31H43BN6O3 — CID 89128837

IUPAC—
SMILES[B]CCCCCCCC(=O)Nc1ccccc1C(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCOCC1
InChIInChI=1S/C31H43BN6O3/c1-3-26-24(29(35-22-15-18-41-19-16-22)25-21-34-38(4-2)30(25)37-26)20-33-31(40)23-12-9-10-13-27(23)36-28(39)14-8-6-5-7-11-17-32/h9-10,12-13,21-22H,3-8,11,14-20H2,1-2H3,(H,33,40)(H,35,37)(H,36,39)
InChIKeyQPQGPRXNOALWLL-UHFFFAOYSA-N
MW558.54 g/mol
LogP5.40
Rot. Bonds15

About CID 89128837

CID 89128837 (PubChem CID 89128837) has the molecular formula C31H43BN6O3 and a molecular weight of 558.54 g/mol.

Molecular Properties

Compound NameCID 89128837
PubChem CID89128837
Molecular FormulaC31H43BN6O3
Molecular Weight558.54 g/mol
Exact Mass558.35
IUPAC Name—
SMILES[B]CCCCCCCC(=O)Nc1ccccc1C(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCOCC1
InChIInChI=1S/C31H43BN6O3/c1-3-26-24(29(35-22-15-18-41-19-16-22)25-21-34-38(4-2)30(25)37-26)20-33-31(40)23-12-9-10-13-27(23)36-28(39)14-8-6-5-7-11-17-32/h9-10,12-13,21-22H,3-8,11,14-20H2,1-2H3,(H,33,40)(H,35,37)(H,36,39)
InChIKeyQPQGPRXNOALWLL-UHFFFAOYSA-N
XLogP5.40
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89128837?
The IUPAC name of CID 89128837 (CID 89128837) is not available.
What is the SMILES notation for CID 89128837?
The canonical SMILES for CID 89128837 is [B]CCCCCCCC(=O)Nc1ccccc1C(=O)NCc1c(CC)nc2c(cnn2CC)c1NC1CCOCC1.
What is the InChIKey of CID 89128837?
The InChIKey is QPQGPRXNOALWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43BN6O3/c1-3-26-24(29(35-22-15-18-41-19-16-22)25-21-34-38(4-2)30(25)37-26)20-33-31(40)23-12-9-10-13-27(23)36-28(39)14-8-6-5-7-11-17-32/h9-10,12-13,21-22H,3-8,11,14-20H2,1-2H3,(H,33,40)(H,35,37)(H,36,39).
What are the key properties of CID 89128837?
CID 89128837 has a molecular weight of 558.54 g/mol, XLogP of 5.40, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89128837 is sourced from PubChem (CID 89128837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).