CID 89018635

C28H24BN5O — CID 89018635

IUPAC—
SMILES[B]c1cncc(CC(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1
InChIInChI=1S/C28H24BN5O/c29-24-11-20(16-32-17-24)12-28(35)34-8-5-25(6-9-34)33-27-14-23(13-22-4-7-31-18-26(22)27)21-3-1-2-19(10-21)15-30/h1-4,7,10-11,13-14,16-18,25,33H,5-6,8-9,12H2
InChIKeyUYPJGSNIQWDIFD-UHFFFAOYSA-N
MW457.35 g/mol
LogP3.61
Rot. Bonds5

About CID 89018635

CID 89018635 (PubChem CID 89018635) has the molecular formula C28H24BN5O and a molecular weight of 457.35 g/mol.

Molecular Properties

Compound NameCID 89018635
PubChem CID89018635
Molecular FormulaC28H24BN5O
Molecular Weight457.35 g/mol
Exact Mass457.21
IUPAC Name—
SMILES[B]c1cncc(CC(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1
InChIInChI=1S/C28H24BN5O/c29-24-11-20(16-32-17-24)12-28(35)34-8-5-25(6-9-34)33-27-14-23(13-22-4-7-31-18-26(22)27)21-3-1-2-19(10-21)15-30/h1-4,7,10-11,13-14,16-18,25,33H,5-6,8-9,12H2
InChIKeyUYPJGSNIQWDIFD-UHFFFAOYSA-N
XLogP3.61
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 53.61
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 89018635?
The IUPAC name of CID 89018635 (CID 89018635) is not available.
What is the SMILES notation for CID 89018635?
The canonical SMILES for CID 89018635 is [B]c1cncc(CC(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)c1.
What is the InChIKey of CID 89018635?
The InChIKey is UYPJGSNIQWDIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BN5O/c29-24-11-20(16-32-17-24)12-28(35)34-8-5-25(6-9-34)33-27-14-23(13-22-4-7-31-18-26(22)27)21-3-1-2-19(10-21)15-30/h1-4,7,10-11,13-14,16-18,25,33H,5-6,8-9,12H2.
What are the key properties of CID 89018635?
CID 89018635 has a molecular weight of 457.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89018635 is sourced from PubChem (CID 89018635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).