2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine

C58H42N8 — CID 122416174

IUPAC2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine
SMILESCc1cc(C)cc(-c2ccnc(-c3nc(-c4ccc(-c5cc(C)cc(C)c5)nc4)nc(-c4cc(-c5ccc(-c6ncccn6)cn5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)c1
InChIInChI=1S/C58H42N8/c1-35-22-36(2)25-43(24-35)39-18-21-59-54(32-39)58-65-56(42-15-17-52(63-34-42)45-26-37(3)23-38(4)27-45)64-57(66-58)47-29-44(51-31-40-10-5-6-11-48(40)49-12-7-8-13-50(49)51)28-46(30-47)53-16-14-41(33-62-53)55-60-19-9-20-61-55/h5-34H,1-4H3
InChIKeySDZZEYKNHCSSGN-UHFFFAOYSA-N
MW851.03 g/mol
LogP13.72
Rot. Bonds8

About 2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine

2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine (PubChem CID 122416174) has the molecular formula C58H42N8 and a molecular weight of 851.03 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine
PubChem CID122416174
Molecular FormulaC58H42N8
Molecular Weight851.03 g/mol
Exact Mass850.35
IUPAC Name2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine
SMILESCc1cc(C)cc(-c2ccnc(-c3nc(-c4ccc(-c5cc(C)cc(C)c5)nc4)nc(-c4cc(-c5ccc(-c6ncccn6)cn5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)c1
InChIInChI=1S/C58H42N8/c1-35-22-36(2)25-43(24-35)39-18-21-59-54(32-39)58-65-56(42-15-17-52(63-34-42)45-26-37(3)23-38(4)27-45)64-57(66-58)47-29-44(51-31-40-10-5-6-11-48(40)49-12-7-8-13-50(49)51)28-46(30-47)53-16-14-41(33-62-53)55-60-19-9-20-61-55/h5-34H,1-4H3
InChIKeySDZZEYKNHCSSGN-UHFFFAOYSA-N
XLogP13.72
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.03
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine (CID 122416174) is 2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine is Cc1cc(C)cc(-c2ccnc(-c3nc(-c4ccc(-c5cc(C)cc(C)c5)nc4)nc(-c4cc(-c5ccc(-c6ncccn6)cn5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)c1.
What is the InChIKey of 2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine?
The InChIKey is SDZZEYKNHCSSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N8/c1-35-22-36(2)25-43(24-35)39-18-21-59-54(32-39)58-65-56(42-15-17-52(63-34-42)45-26-37(3)23-38(4)27-45)64-57(66-58)47-29-44(51-31-40-10-5-6-11-48(40)49-12-7-8-13-50(49)51)28-46(30-47)53-16-14-41(33-62-53)55-60-19-9-20-61-55/h5-34H,1-4H3.
What are the key properties of 2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine?
2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine has a molecular weight of 851.03 g/mol, XLogP of 13.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylphenyl)-2-pyridinyl]-4-[6-(3,5-dimethylphenyl)-3-pyridinyl]-6-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 122416174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).