CID 89277509

C35H24BN3O2 — CID 89277509

IUPAC—
SMILES[B]c1ccc2[nH]cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c(-c4ccc(Oc5ccccc5)cc4)[nH]3)c2c1
InChIInChI=1S/C35H24BN3O2/c36-25-15-20-32-30(21-25)31(22-37-32)35-38-33(23-11-16-28(17-12-23)40-26-7-3-1-4-8-26)34(39-35)24-13-18-29(19-14-24)41-27-9-5-2-6-10-27/h1-22,37H,(H,38,39)
InChIKeyYTYWCZYIIGLAGW-UHFFFAOYSA-N
MW529.41 g/mol
LogP8.27
Rot. Bonds7

About CID 89277509

CID 89277509 (PubChem CID 89277509) has the molecular formula C35H24BN3O2 and a molecular weight of 529.41 g/mol.

Molecular Properties

Compound NameCID 89277509
PubChem CID89277509
Molecular FormulaC35H24BN3O2
Molecular Weight529.41 g/mol
Exact Mass529.20
IUPAC Name—
SMILES[B]c1ccc2[nH]cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c(-c4ccc(Oc5ccccc5)cc4)[nH]3)c2c1
InChIInChI=1S/C35H24BN3O2/c36-25-15-20-32-30(21-25)31(22-37-32)35-38-33(23-11-16-28(17-12-23)40-26-7-3-1-4-8-26)34(39-35)24-13-18-29(19-14-24)41-27-9-5-2-6-10-27/h1-22,37H,(H,38,39)
InChIKeyYTYWCZYIIGLAGW-UHFFFAOYSA-N
XLogP8.27
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89277509?
The IUPAC name of CID 89277509 (CID 89277509) is not available.
What is the SMILES notation for CID 89277509?
The canonical SMILES for CID 89277509 is [B]c1ccc2[nH]cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c(-c4ccc(Oc5ccccc5)cc4)[nH]3)c2c1.
What is the InChIKey of CID 89277509?
The InChIKey is YTYWCZYIIGLAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24BN3O2/c36-25-15-20-32-30(21-25)31(22-37-32)35-38-33(23-11-16-28(17-12-23)40-26-7-3-1-4-8-26)34(39-35)24-13-18-29(19-14-24)41-27-9-5-2-6-10-27/h1-22,37H,(H,38,39).
What are the key properties of CID 89277509?
CID 89277509 has a molecular weight of 529.41 g/mol, XLogP of 8.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89277509 is sourced from PubChem (CID 89277509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).