2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine

C45H54N9OP — CID 176843104

About 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine

2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine (PubChem CID 176843104) has the molecular formula C45H54N9OP and a molecular weight of 767.96 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine
• PubChem CID: 176843104
• Molecular Formula: C45H54N9OP
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.42
• IUPAC Name: 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine
• SMILES: CC(C)(C)c1nc(-c2ccc(P(C)(C)=O)cc2)nc(-c2cccc(-c3nc(-c4cccc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)c4)nc(C(C)(C)C)n3)c2)n1
• InChI: InChI=1S/C45H54N9OP/c1-42(2,3)38-48-33(27-21-23-32(24-22-27)56(13,14)55)46-34(49-38)28-17-15-18-29(25-28)35-47-36(51-39(50-35)43(4,5)6)30-19-16-20-31(26-30)37-52-40(44(7,8)9)54-41(53-37)45(10,11)12/h15-26H,1-14H3
• InChIKey: NIMPLRQKZSKMKK-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 133.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine?

The IUPAC name of 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine (CID 176843104) is 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine is CC(C)(C)c1nc(-c2ccc(P(C)(C)=O)cc2)nc(-c2cccc(-c3nc(-c4cccc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)c4)nc(C(C)(C)C)n3)c2)n1.

What is the InChIKey of 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine?

The InChIKey is NIMPLRQKZSKMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N9OP/c1-42(2,3)38-48-33(27-21-23-32(24-22-27)56(13,14)55)46-34(49-38)28-17-15-18-29(25-28)35-47-36(51-39(50-35)43(4,5)6)30-19-16-20-31(26-30)37-52-40(44(7,8)9)54-41(53-37)45(10,11)12/h15-26H,1-14H3.

What are the key properties of 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine?

2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine has a molecular weight of 767.96 g/mol, XLogP of 10.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[3-[4-tert-butyl-6-[3-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-6-(4-dimethylphosphorylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176843104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).