2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+)

C30H29N3O3U — CID 163627714

About 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+)

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+) (PubChem CID 163627714) has the molecular formula C30H29N3O3U and a molecular weight of 717.61 g/mol. Its IUPAC name is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+).

Molecular Properties

• Compound Name: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+)
• PubChem CID: 163627714
• Molecular Formula: C30H29N3O3U
• Molecular Weight: 717.61 g/mol
• Exact Mass: 717.27
• IUPAC Name: 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+)
• SMILES: C=C[C-]=O.[CH2-]COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.[U+2]
• InChI: InChI=1S/C27H26N3O2.C3H3O.U/c1-6-32-20-9-12-23(24(31)15-20)27-29-25(21-10-7-16(2)13-18(21)4)28-26(30-27)22-11-8-17(3)14-19(22)5;1-2-3-4;/h7-15,31H,1,6H2,2-5H3;2H,1H2;/q2*-1;+2
• InChIKey: PPDLTGMMLQETIA-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 85.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+)?

The IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+) (CID 163627714) is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+).

What is the SMILES notation for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+)?

The canonical SMILES for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+) is C=C[C-]=O.[CH2-]COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.[U+2].

What is the InChIKey of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+)?

The InChIKey is PPDLTGMMLQETIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N3O2.C3H3O.U/c1-6-32-20-9-12-23(24(31)15-20)27-29-25(21-10-7-16(2)13-18(21)4)28-26(30-27)22-11-8-17(3)14-19(22)5;1-2-3-4;/h7-15,31H,1,6H2,2-5H3;2H,1H2;/q2*-1;+2.

What are the key properties of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+)?

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+) has a molecular weight of 717.61 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-ethoxyphenol;prop-2-en-1-one;uranium(2+) is sourced from PubChem (CID 163627714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).