CID 88987904

C32H20BBrN4 — CID 88987904

IUPAC—
SMILES[B]c1cccc(-c2cc(-c3ccccn3)nc(-c3cc(-c4cccc(Br)c4)cc(-c4ccccn4)n3)c2)c1
InChIInChI=1S/C32H20BBrN4/c33-25-9-5-7-21(15-25)23-17-29(27-11-1-3-13-35-27)37-31(19-23)32-20-24(22-8-6-10-26(34)16-22)18-30(38-32)28-12-2-4-14-36-28/h1-20H
InChIKeyCUOCPBPKDXZZOQ-UHFFFAOYSA-N
MW551.26 g/mol
LogP7.16
Rot. Bonds5

About CID 88987904

CID 88987904 (PubChem CID 88987904) has the molecular formula C32H20BBrN4 and a molecular weight of 551.26 g/mol.

Molecular Properties

Compound NameCID 88987904
PubChem CID88987904
Molecular FormulaC32H20BBrN4
Molecular Weight551.26 g/mol
Exact Mass550.10
IUPAC Name—
SMILES[B]c1cccc(-c2cc(-c3ccccn3)nc(-c3cc(-c4cccc(Br)c4)cc(-c4ccccn4)n3)c2)c1
InChIInChI=1S/C32H20BBrN4/c33-25-9-5-7-21(15-25)23-17-29(27-11-1-3-13-35-27)37-31(19-23)32-20-24(22-8-6-10-26(34)16-22)18-30(38-32)28-12-2-4-14-36-28/h1-20H
InChIKeyCUOCPBPKDXZZOQ-UHFFFAOYSA-N
XLogP7.16
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.26
LogP ≤ 57.16
H-Bond Donors ≤ 50
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 88987904?
The IUPAC name of CID 88987904 (CID 88987904) is not available.
What is the SMILES notation for CID 88987904?
The canonical SMILES for CID 88987904 is [B]c1cccc(-c2cc(-c3ccccn3)nc(-c3cc(-c4cccc(Br)c4)cc(-c4ccccn4)n3)c2)c1.
What is the InChIKey of CID 88987904?
The InChIKey is CUOCPBPKDXZZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BBrN4/c33-25-9-5-7-21(15-25)23-17-29(27-11-1-3-13-35-27)37-31(19-23)32-20-24(22-8-6-10-26(34)16-22)18-30(38-32)28-12-2-4-14-36-28/h1-20H.
What are the key properties of CID 88987904?
CID 88987904 has a molecular weight of 551.26 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88987904 is sourced from PubChem (CID 88987904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).