2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C47H30BrN3 — CID 88866071

IUPAC2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESBrc1cc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C47H30BrN3/c48-40-28-38(44-30-35-17-7-8-22-41(35)42-23-9-10-24-43(42)44)27-39(29-40)47-50-45(36-20-11-18-33(25-36)31-13-3-1-4-14-31)49-46(51-47)37-21-12-19-34(26-37)32-15-5-2-6-16-32/h1-30H
InChIKeyJSKMRIKGHSWZTN-UHFFFAOYSA-N
MW716.68 g/mol
LogP12.94
Rot. Bonds6

About 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 88866071) has the molecular formula C47H30BrN3 and a molecular weight of 716.68 g/mol. Its IUPAC name is 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
PubChem CID88866071
Molecular FormulaC47H30BrN3
Molecular Weight716.68 g/mol
Exact Mass715.16
IUPAC Name2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
SMILESBrc1cc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C47H30BrN3/c48-40-28-38(44-30-35-17-7-8-22-41(35)42-23-9-10-24-43(42)44)27-39(29-40)47-50-45(36-20-11-18-33(25-36)31-13-3-1-4-14-31)49-46(51-47)37-21-12-19-34(26-37)32-15-5-2-6-16-32/h1-30H
InChIKeyJSKMRIKGHSWZTN-UHFFFAOYSA-N
XLogP12.94
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.68
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine with MolForge

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

Launch Full Analysis

Related Compounds

6-(3-Bromo-2-naphthyl)-1,3,5-triazine-2,4-diamine
CID 13373715
Tris-biphenyl triazine
CID 11628027
2-(3-Bromophenyl)-4,6-diphenyl-1,3,5-triazine
CID 58943302
2,4-Dichloro-6-pyren-1-yl-1,3,5-triazine
CID 76698
2-Chloro-4,6-di(naphthalen-1-yl)-1,3,5-triazine
CID 23546878
2,4,6-Tris(3-bromophenyl)-1,3,5-triazine
CID 57872377
2-(3,5-Dibromophenyl)-4,6-diphenyl-1,3,5-triazine
CID 58382615
2-(3'-Bromo-[1,1'-biphenyl]-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 90135706
2-Chloro-4-(naphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 118652415
2,4,6-Tris(2,4-dimethylphenyl)-1,3,5-triazine
CID 22475988
2,4,6-Tris(biphenyl-3-yl)-1,3,5-triazine
CID 59336459
2,4,6-Tris[4-(naphthalen-1-yl)phenyl]-1,3,5-triazine
CID 69407532

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 88866071) is 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is Brc1cc(-c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is JSKMRIKGHSWZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30BrN3/c48-40-28-38(44-30-35-17-7-8-22-41(35)42-23-9-10-24-43(42)44)27-39(29-40)47-50-45(36-20-11-18-33(25-36)31-13-3-1-4-14-31)49-46(51-47)37-21-12-19-34(26-37)32-15-5-2-6-16-32/h1-30H.
What are the key properties of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?
2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 716.68 g/mol, XLogP of 12.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 88866071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).