2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine

C57H39N7 — CID 122416173

IUPAC2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine
SMILESCc1cccc(-c2cccc(-c3nc(-c4cccc(-c5cccc(C)n5)c4)nc(-c4cc(-c5ccc(-c6ccccn6)nc5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)n1
InChIInChI=1S/C57H39N7/c1-36-13-9-24-51(60-36)39-16-11-18-41(29-39)55-62-56(42-19-12-17-40(30-42)52-25-10-14-37(2)61-52)64-57(63-55)46-32-44(43-26-27-54(59-35-43)53-23-7-8-28-58-53)31-45(33-46)50-34-38-15-3-4-20-47(38)48-21-5-6-22-49(48)50/h3-35H,1-2H3
InChIKeyPDPKAUMMPMYBOE-UHFFFAOYSA-N
MW821.99 g/mol
LogP13.71
Rot. Bonds8

About 2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine

2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine (PubChem CID 122416173) has the molecular formula C57H39N7 and a molecular weight of 821.99 g/mol. Its IUPAC name is 2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine
PubChem CID122416173
Molecular FormulaC57H39N7
Molecular Weight821.99 g/mol
Exact Mass821.33
IUPAC Name2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine
SMILESCc1cccc(-c2cccc(-c3nc(-c4cccc(-c5cccc(C)n5)c4)nc(-c4cc(-c5ccc(-c6ccccn6)nc5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)n1
InChIInChI=1S/C57H39N7/c1-36-13-9-24-51(60-36)39-16-11-18-41(29-39)55-62-56(42-19-12-17-40(30-42)52-25-10-14-37(2)61-52)64-57(63-55)46-32-44(43-26-27-54(59-35-43)53-23-7-8-28-58-53)31-45(33-46)50-34-38-15-3-4-20-47(38)48-21-5-6-22-49(48)50/h3-35H,1-2H3
InChIKeyPDPKAUMMPMYBOE-UHFFFAOYSA-N
XLogP13.71
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.99
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine (CID 122416173) is 2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine is Cc1cccc(-c2cccc(-c3nc(-c4cccc(-c5cccc(C)n5)c4)nc(-c4cc(-c5ccc(-c6ccccn6)nc5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)n1.
What is the InChIKey of 2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine?
The InChIKey is PDPKAUMMPMYBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N7/c1-36-13-9-24-51(60-36)39-16-11-18-41(29-39)55-62-56(42-19-12-17-40(30-42)52-25-10-14-37(2)61-52)64-57(63-55)46-32-44(43-26-27-54(59-35-43)53-23-7-8-28-58-53)31-45(33-46)50-34-38-15-3-4-20-47(38)48-21-5-6-22-49(48)50/h3-35H,1-2H3.
What are the key properties of 2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine?
2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine has a molecular weight of 821.99 g/mol, XLogP of 13.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-(6-methyl-2-pyridinyl)phenyl]-6-[3-phenanthren-9-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 122416173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).