CID 89307313

C26H24BN5O — CID 89307313

IUPAC—
SMILES[B]c1ccc(NC(=O)C2(c3ccc(-c4cnc(-n5c(C)ccc5C)nc4)cc3)CCC2)nc1
InChIInChI=1S/C26H24BN5O/c1-17-4-5-18(2)32(17)25-29-14-20(15-30-25)19-6-8-21(9-7-19)26(12-3-13-26)24(33)31-23-11-10-22(27)16-28-23/h4-11,14-16H,3,12-13H2,1-2H3,(H,28,31,33)
InChIKeySAWTYEYNWBBOGZ-UHFFFAOYSA-N
MW433.32 g/mol
LogP3.80
Rot. Bonds5

About CID 89307313

CID 89307313 (PubChem CID 89307313) has the molecular formula C26H24BN5O and a molecular weight of 433.32 g/mol.

Molecular Properties

Compound NameCID 89307313
PubChem CID89307313
Molecular FormulaC26H24BN5O
Molecular Weight433.32 g/mol
Exact Mass433.21
IUPAC Name—
SMILES[B]c1ccc(NC(=O)C2(c3ccc(-c4cnc(-n5c(C)ccc5C)nc4)cc3)CCC2)nc1
InChIInChI=1S/C26H24BN5O/c1-17-4-5-18(2)32(17)25-29-14-20(15-30-25)19-6-8-21(9-7-19)26(12-3-13-26)24(33)31-23-11-10-22(27)16-28-23/h4-11,14-16H,3,12-13H2,1-2H3,(H,28,31,33)
InChIKeySAWTYEYNWBBOGZ-UHFFFAOYSA-N
XLogP3.80
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 89307313?
The IUPAC name of CID 89307313 (CID 89307313) is not available.
What is the SMILES notation for CID 89307313?
The canonical SMILES for CID 89307313 is [B]c1ccc(NC(=O)C2(c3ccc(-c4cnc(-n5c(C)ccc5C)nc4)cc3)CCC2)nc1.
What is the InChIKey of CID 89307313?
The InChIKey is SAWTYEYNWBBOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BN5O/c1-17-4-5-18(2)32(17)25-29-14-20(15-30-25)19-6-8-21(9-7-19)26(12-3-13-26)24(33)31-23-11-10-22(27)16-28-23/h4-11,14-16H,3,12-13H2,1-2H3,(H,28,31,33).
What are the key properties of CID 89307313?
CID 89307313 has a molecular weight of 433.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89307313 is sourced from PubChem (CID 89307313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).