CID 145460572

C26H26BN5O2 — CID 145460572

IUPAC—
SMILES[B]c1cccc(NC(=O)NCc2ccc(CN3C(=O)C(C)(Cc4ccccc4)N=C3N)cc2)c1
InChIInChI=1S/C26H26BN5O2/c1-26(15-18-6-3-2-4-7-18)23(33)32(24(28)31-26)17-20-12-10-19(11-13-20)16-29-25(34)30-22-9-5-8-21(27)14-22/h2-14H,15-17H2,1H3,(H2,28,31)(H2,29,30,34)
InChIKeySYNYCSTUVUKSAG-UHFFFAOYSA-N
MW451.34 g/mol
LogP2.46
Rot. Bonds7

About CID 145460572

CID 145460572 (PubChem CID 145460572) has the molecular formula C26H26BN5O2 and a molecular weight of 451.34 g/mol.

Molecular Properties

Compound NameCID 145460572
PubChem CID145460572
Molecular FormulaC26H26BN5O2
Molecular Weight451.34 g/mol
Exact Mass451.22
IUPAC Name—
SMILES[B]c1cccc(NC(=O)NCc2ccc(CN3C(=O)C(C)(Cc4ccccc4)N=C3N)cc2)c1
InChIInChI=1S/C26H26BN5O2/c1-26(15-18-6-3-2-4-7-18)23(33)32(24(28)31-26)17-20-12-10-19(11-13-20)16-29-25(34)30-22-9-5-8-21(27)14-22/h2-14H,15-17H2,1H3,(H2,28,31)(H2,29,30,34)
InChIKeySYNYCSTUVUKSAG-UHFFFAOYSA-N
XLogP2.46
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 145460572?
The IUPAC name of CID 145460572 (CID 145460572) is not available.
What is the SMILES notation for CID 145460572?
The canonical SMILES for CID 145460572 is [B]c1cccc(NC(=O)NCc2ccc(CN3C(=O)C(C)(Cc4ccccc4)N=C3N)cc2)c1.
What is the InChIKey of CID 145460572?
The InChIKey is SYNYCSTUVUKSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BN5O2/c1-26(15-18-6-3-2-4-7-18)23(33)32(24(28)31-26)17-20-12-10-19(11-13-20)16-29-25(34)30-22-9-5-8-21(27)14-22/h2-14H,15-17H2,1H3,(H2,28,31)(H2,29,30,34).
What are the key properties of CID 145460572?
CID 145460572 has a molecular weight of 451.34 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145460572 is sourced from PubChem (CID 145460572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).