CID 143267285

C34H22BBrN2 — CID 143267285

IUPAC—
SMILES[B]c1cccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(-c4cccc(Br)c4)n3)n2)c1
InChIInChI=1S/C34H22BBrN2/c35-29-15-7-13-25(17-29)31-19-27(23-9-3-1-4-10-23)21-33(37-31)34-22-28(24-11-5-2-6-12-24)20-32(38-34)26-14-8-16-30(36)18-26/h1-22H
InChIKeyYXJPVECEOAHEIX-UHFFFAOYSA-N
MW549.28 g/mol
LogP8.37
Rot. Bonds5

About CID 143267285

CID 143267285 (PubChem CID 143267285) has the molecular formula C34H22BBrN2 and a molecular weight of 549.28 g/mol.

Molecular Properties

Compound NameCID 143267285
PubChem CID143267285
Molecular FormulaC34H22BBrN2
Molecular Weight549.28 g/mol
Exact Mass548.11
IUPAC Name—
SMILES[B]c1cccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(-c4cccc(Br)c4)n3)n2)c1
InChIInChI=1S/C34H22BBrN2/c35-29-15-7-13-25(17-29)31-19-27(23-9-3-1-4-10-23)21-33(37-31)34-22-28(24-11-5-2-6-12-24)20-32(38-34)26-14-8-16-30(36)18-26/h1-22H
InChIKeyYXJPVECEOAHEIX-UHFFFAOYSA-N
XLogP8.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.28
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 143267285?
The IUPAC name of CID 143267285 (CID 143267285) is not available.
What is the SMILES notation for CID 143267285?
The canonical SMILES for CID 143267285 is [B]c1cccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccccc4)cc(-c4cccc(Br)c4)n3)n2)c1.
What is the InChIKey of CID 143267285?
The InChIKey is YXJPVECEOAHEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22BBrN2/c35-29-15-7-13-25(17-29)31-19-27(23-9-3-1-4-10-23)21-33(37-31)34-22-28(24-11-5-2-6-12-24)20-32(38-34)26-14-8-16-30(36)18-26/h1-22H.
What are the key properties of CID 143267285?
CID 143267285 has a molecular weight of 549.28 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143267285 is sourced from PubChem (CID 143267285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).