CID 158164261

C26H31BN5O3 — CID 158164261

IUPAC—
SMILESCOC(=O)Cc1ccccc1CCc1nc(Cc2cnn(C3CCN([B]C=O)CC3)c2)ncc1C
InChIInChI=1S/C26H31BN5O3/c1-19-15-28-25(13-20-16-29-32(17-20)23-9-11-31(12-10-23)27-18-33)30-24(19)8-7-21-5-3-4-6-22(21)14-26(34)35-2/h3-6,15-18,23H,7-14H2,1-2H3
InChIKeyCFWWTMBDLJEGLL-UHFFFAOYSA-N
MW472.38 g/mol
LogP2.52
Rot. Bonds10

About CID 158164261

CID 158164261 (PubChem CID 158164261) has the molecular formula C26H31BN5O3 and a molecular weight of 472.38 g/mol.

Molecular Properties

Compound NameCID 158164261
PubChem CID158164261
Molecular FormulaC26H31BN5O3
Molecular Weight472.38 g/mol
Exact Mass472.25
IUPAC Name—
SMILESCOC(=O)Cc1ccccc1CCc1nc(Cc2cnn(C3CCN([B]C=O)CC3)c2)ncc1C
InChIInChI=1S/C26H31BN5O3/c1-19-15-28-25(13-20-16-29-32(17-20)23-9-11-31(12-10-23)27-18-33)30-24(19)8-7-21-5-3-4-6-22(21)14-26(34)35-2/h3-6,15-18,23H,7-14H2,1-2H3
InChIKeyCFWWTMBDLJEGLL-UHFFFAOYSA-N
XLogP2.52
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158164261?
The IUPAC name of CID 158164261 (CID 158164261) is not available.
What is the SMILES notation for CID 158164261?
The canonical SMILES for CID 158164261 is COC(=O)Cc1ccccc1CCc1nc(Cc2cnn(C3CCN([B]C=O)CC3)c2)ncc1C.
What is the InChIKey of CID 158164261?
The InChIKey is CFWWTMBDLJEGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BN5O3/c1-19-15-28-25(13-20-16-29-32(17-20)23-9-11-31(12-10-23)27-18-33)30-24(19)8-7-21-5-3-4-6-22(21)14-26(34)35-2/h3-6,15-18,23H,7-14H2,1-2H3.
What are the key properties of CID 158164261?
CID 158164261 has a molecular weight of 472.38 g/mol, XLogP of 2.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158164261 is sourced from PubChem (CID 158164261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).