CID 88915490

C33H21BBrN3 — CID 88915490

IUPAC—
SMILES[B]c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Br)cc(-c4ccccc4)c3)n2)c1
InChIInChI=1S/C33H21BBrN3/c34-29-18-25(22-10-4-1-5-11-22)16-27(19-29)32-36-31(24-14-8-3-9-15-24)37-33(38-32)28-17-26(20-30(35)21-28)23-12-6-2-7-13-23/h1-21H
InChIKeySTZNYKSVDQRWHF-UHFFFAOYSA-N
MW550.27 g/mol
LogP7.76
Rot. Bonds5

About CID 88915490

CID 88915490 (PubChem CID 88915490) has the molecular formula C33H21BBrN3 and a molecular weight of 550.27 g/mol.

Molecular Properties

Compound NameCID 88915490
PubChem CID88915490
Molecular FormulaC33H21BBrN3
Molecular Weight550.27 g/mol
Exact Mass549.10
IUPAC Name—
SMILES[B]c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Br)cc(-c4ccccc4)c3)n2)c1
InChIInChI=1S/C33H21BBrN3/c34-29-18-25(22-10-4-1-5-11-22)16-27(19-29)32-36-31(24-14-8-3-9-15-24)37-33(38-32)28-17-26(20-30(35)21-28)23-12-6-2-7-13-23/h1-21H
InChIKeySTZNYKSVDQRWHF-UHFFFAOYSA-N
XLogP7.76
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.27
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 88915490?
The IUPAC name of CID 88915490 (CID 88915490) is not available.
What is the SMILES notation for CID 88915490?
The canonical SMILES for CID 88915490 is [B]c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cc(Br)cc(-c4ccccc4)c3)n2)c1.
What is the InChIKey of CID 88915490?
The InChIKey is STZNYKSVDQRWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21BBrN3/c34-29-18-25(22-10-4-1-5-11-22)16-27(19-29)32-36-31(24-14-8-3-9-15-24)37-33(38-32)28-17-26(20-30(35)21-28)23-12-6-2-7-13-23/h1-21H.
What are the key properties of CID 88915490?
CID 88915490 has a molecular weight of 550.27 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88915490 is sourced from PubChem (CID 88915490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).