[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine

C42H30N4 — CID 142555574

IUPAC[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine
SMILESNCc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c1
InChIInChI=1S/C42H30N4/c43-27-28-12-11-18-31(22-28)33-23-34(39-26-32-17-7-8-19-36(32)37-20-9-10-21-38(37)39)25-35(24-33)42-45-40(29-13-3-1-4-14-29)44-41(46-42)30-15-5-2-6-16-30/h1-26H,27,43H2
InChIKeyVBCHNNPDUUXMIM-UHFFFAOYSA-N
MW590.73 g/mol
LogP9.97
Rot. Bonds6

About [3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine

[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine (PubChem CID 142555574) has the molecular formula C42H30N4 and a molecular weight of 590.73 g/mol. Its IUPAC name is [3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine
PubChem CID142555574
Molecular FormulaC42H30N4
Molecular Weight590.73 g/mol
Exact Mass590.25
IUPAC Name[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine
SMILESNCc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c1
InChIInChI=1S/C42H30N4/c43-27-28-12-11-18-31(22-28)33-23-34(39-26-32-17-7-8-19-36(32)37-20-9-10-21-38(37)39)25-35(24-33)42-45-40(29-13-3-1-4-14-29)44-41(46-42)30-15-5-2-6-16-30/h1-26H,27,43H2
InChIKeyVBCHNNPDUUXMIM-UHFFFAOYSA-N
XLogP9.97
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine 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

2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174221177
2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 130355580
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole
CID 139500830
2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 155658951
2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
CID 169278827
2-(4-naphthalen-1-ylnaphthalen-2-yl)-4-phenyl-6-[3-(3-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 171730897
2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 122416031
2-(4-naphthalen-1-ylphenyl)-4-[3-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-5-phenylphenyl]-6-phenyl-1,3,5-triazine
CID 137392755

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine?
The IUPAC name of [3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine (CID 142555574) is [3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine.
What is the SMILES notation for [3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine?
The canonical SMILES for [3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine is NCc1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c1.
What is the InChIKey of [3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine?
The InChIKey is VBCHNNPDUUXMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4/c43-27-28-12-11-18-31(22-28)33-23-34(39-26-32-17-7-8-19-36(32)37-20-9-10-21-38(37)39)25-35(24-33)42-45-40(29-13-3-1-4-14-29)44-41(46-42)30-15-5-2-6-16-30/h1-26H,27,43H2.
What are the key properties of [3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine?
[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine has a molecular weight of 590.73 g/mol, XLogP of 9.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine is sourced from PubChem (CID 142555574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).