2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine

C36H23BrN2 — CID 88866073

IUPAC2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine
SMILESBrc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C36H23BrN2/c37-29-20-27(33-22-26-15-7-8-16-30(26)31-17-9-10-18-32(31)33)19-28(21-29)36-38-34(24-11-3-1-4-12-24)23-35(39-36)25-13-5-2-6-14-25/h1-23H
InChIKeyAECKATGCQHNQRU-UHFFFAOYSA-N
MW563.50 g/mol
LogP10.21
Rot. Bonds4

About 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine

2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine (PubChem CID 88866073) has the molecular formula C36H23BrN2 and a molecular weight of 563.50 g/mol. Its IUPAC name is 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine
PubChem CID88866073
Molecular FormulaC36H23BrN2
Molecular Weight563.50 g/mol
Exact Mass562.10
IUPAC Name2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine
SMILESBrc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C36H23BrN2/c37-29-20-27(33-22-26-15-7-8-16-30(26)31-17-9-10-18-32(31)33)19-28(21-29)36-38-34(24-11-3-1-4-12-24)23-35(39-36)25-13-5-2-6-14-25/h1-23H
InChIKeyAECKATGCQHNQRU-UHFFFAOYSA-N
XLogP10.21
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.50
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine?
The IUPAC name of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine (CID 88866073) is 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine?
The canonical SMILES for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine is Brc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine?
The InChIKey is AECKATGCQHNQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BrN2/c37-29-20-27(33-22-26-15-7-8-16-30(26)31-17-9-10-18-32(31)33)19-28(21-29)36-38-34(24-11-3-1-4-12-24)23-35(39-36)25-13-5-2-6-14-25/h1-23H.
What are the key properties of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine?
2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine has a molecular weight of 563.50 g/mol, XLogP of 10.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenylpyrimidine is sourced from PubChem (CID 88866073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).