CID 145061050

C30H35B2NO4 — CID 145061050

IUPAC—
SMILES[B]C([B])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC2CCCC2)cc1)C(C)C
InChIInChI=1S/C30H35B2NO4/c1-22(2)33(29(36)25-19-17-24(18-20-25)16-15-23-10-5-6-11-23)30(31,32)26-12-7-8-13-27(26)37-21-9-3-4-14-28(34)35/h7-8,12-13,17-20,22-23H,3-6,9-11,14,21H2,1-2H3,(H,34,35)
InChIKeyGKAISAHRDUSWPM-UHFFFAOYSA-N
MW495.24 g/mol
LogP5.25
Rot. Bonds11

About CID 145061050

CID 145061050 (PubChem CID 145061050) has the molecular formula C30H35B2NO4 and a molecular weight of 495.24 g/mol.

Molecular Properties

Compound NameCID 145061050
PubChem CID145061050
Molecular FormulaC30H35B2NO4
Molecular Weight495.24 g/mol
Exact Mass495.28
IUPAC Name—
SMILES[B]C([B])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC2CCCC2)cc1)C(C)C
InChIInChI=1S/C30H35B2NO4/c1-22(2)33(29(36)25-19-17-24(18-20-25)16-15-23-10-5-6-11-23)30(31,32)26-12-7-8-13-27(26)37-21-9-3-4-14-28(34)35/h7-8,12-13,17-20,22-23H,3-6,9-11,14,21H2,1-2H3,(H,34,35)
InChIKeyGKAISAHRDUSWPM-UHFFFAOYSA-N
XLogP5.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.24
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145061050?
The IUPAC name of CID 145061050 (CID 145061050) is not available.
What is the SMILES notation for CID 145061050?
The canonical SMILES for CID 145061050 is [B]C([B])(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(C#CC2CCCC2)cc1)C(C)C.
What is the InChIKey of CID 145061050?
The InChIKey is GKAISAHRDUSWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35B2NO4/c1-22(2)33(29(36)25-19-17-24(18-20-25)16-15-23-10-5-6-11-23)30(31,32)26-12-7-8-13-27(26)37-21-9-3-4-14-28(34)35/h7-8,12-13,17-20,22-23H,3-6,9-11,14,21H2,1-2H3,(H,34,35).
What are the key properties of CID 145061050?
CID 145061050 has a molecular weight of 495.24 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145061050 is sourced from PubChem (CID 145061050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).