CID 88582123

C33H21BBrN3 — CID 88582123

IUPAC—
SMILES[B]c1cc(Br)cc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C33H21BBrN3/c34-29-19-28(20-30(35)21-29)33-37-31(26-15-11-24(12-16-26)22-7-3-1-4-8-22)36-32(38-33)27-17-13-25(14-18-27)23-9-5-2-6-10-23/h1-21H
InChIKeyQZNUMZGVDDBPKC-UHFFFAOYSA-N
MW550.27 g/mol
LogP7.76
Rot. Bonds5

About CID 88582123

CID 88582123 (PubChem CID 88582123) has the molecular formula C33H21BBrN3 and a molecular weight of 550.27 g/mol.

Molecular Properties

Compound NameCID 88582123
PubChem CID88582123
Molecular FormulaC33H21BBrN3
Molecular Weight550.27 g/mol
Exact Mass549.10
IUPAC Name—
SMILES[B]c1cc(Br)cc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C33H21BBrN3/c34-29-19-28(20-30(35)21-29)33-37-31(26-15-11-24(12-16-26)22-7-3-1-4-8-22)36-32(38-33)27-17-13-25(14-18-27)23-9-5-2-6-10-23/h1-21H
InChIKeyQZNUMZGVDDBPKC-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 88582123?
The IUPAC name of CID 88582123 (CID 88582123) is not available.
What is the SMILES notation for CID 88582123?
The canonical SMILES for CID 88582123 is [B]c1cc(Br)cc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.
What is the InChIKey of CID 88582123?
The InChIKey is QZNUMZGVDDBPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21BBrN3/c34-29-19-28(20-30(35)21-29)33-37-31(26-15-11-24(12-16-26)22-7-3-1-4-8-22)36-32(38-33)27-17-13-25(14-18-27)23-9-5-2-6-10-23/h1-21H.
What are the key properties of CID 88582123?
CID 88582123 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 88582123 is sourced from PubChem (CID 88582123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).