4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine

C30H19BrN2 — CID 58971501

IUPAC4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
SMILESBrc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H19BrN2/c31-23-16-14-20(15-17-23)28-19-29(33-30(32-28)21-8-2-1-3-9-21)27-18-22-10-4-5-11-24(22)25-12-6-7-13-26(25)27/h1-19H
InChIKeyOTHRSJJGBPPUFM-UHFFFAOYSA-N
MW487.40 g/mol
LogP8.55
Rot. Bonds3

About 4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine

4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine (PubChem CID 58971501) has the molecular formula C30H19BrN2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
PubChem CID58971501
Molecular FormulaC30H19BrN2
Molecular Weight487.40 g/mol
Exact Mass486.07
IUPAC Name4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine
SMILESBrc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C30H19BrN2/c31-23-16-14-20(15-17-23)28-19-29(33-30(32-28)21-8-2-1-3-9-21)27-18-22-10-4-5-11-24(22)25-12-6-7-13-26(25)27/h1-19H
InChIKeyOTHRSJJGBPPUFM-UHFFFAOYSA-N
XLogP8.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine?
The IUPAC name of 4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine (CID 58971501) is 4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine?
The canonical SMILES for 4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine is Brc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine?
The InChIKey is OTHRSJJGBPPUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrN2/c31-23-16-14-20(15-17-23)28-19-29(33-30(32-28)21-8-2-1-3-9-21)27-18-22-10-4-5-11-24(22)25-12-6-7-13-26(25)27/h1-19H.
What are the key properties of 4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine?
4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine has a molecular weight of 487.40 g/mol, XLogP of 8.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-phenanthren-9-yl-2-phenylpyrimidine is sourced from PubChem (CID 58971501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).