2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane

C37H49N3O — CID 177221565

IUPAC2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane
SMILESCC(C)C.CCCCC.Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C4CC4)cc3O)n2)c(C)c1
InChIInChI=1S/C28H27N3O.C5H12.C4H10/c1-16-5-10-22(18(3)13-16)26-29-27(23-11-6-17(2)14-19(23)4)31-28(30-26)24-12-9-21(15-25(24)32)20-7-8-20;1-3-5-4-2;1-4(2)3/h5-6,9-15,20,32H,7-8H2,1-4H3;3-5H2,1-2H3;4H,1-3H3
InChIKeyBPZQMLIIMOZHGX-UHFFFAOYSA-N
MW551.82 g/mol
LogP10.55
Rot. Bonds6

About 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane (PubChem CID 177221565) has the molecular formula C37H49N3O and a molecular weight of 551.82 g/mol. Its IUPAC name is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane.

Molecular Properties

Compound Name2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane
PubChem CID177221565
Molecular FormulaC37H49N3O
Molecular Weight551.82 g/mol
Exact Mass551.39
IUPAC Name2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane
SMILESCC(C)C.CCCCC.Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C4CC4)cc3O)n2)c(C)c1
InChIInChI=1S/C28H27N3O.C5H12.C4H10/c1-16-5-10-22(18(3)13-16)26-29-27(23-11-6-17(2)14-19(23)4)31-28(30-26)24-12-9-21(15-25(24)32)20-7-8-20;1-3-5-4-2;1-4(2)3/h5-6,9-15,20,32H,7-8H2,1-4H3;3-5H2,1-2H3;4H,1-3H3
InChIKeyBPZQMLIIMOZHGX-UHFFFAOYSA-N
XLogP10.55
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.82
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane?
The IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane (CID 177221565) is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane.
What is the SMILES notation for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane?
The canonical SMILES for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane is CC(C)C.CCCCC.Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C4CC4)cc3O)n2)c(C)c1.
What is the InChIKey of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane?
The InChIKey is BPZQMLIIMOZHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O.C5H12.C4H10/c1-16-5-10-22(18(3)13-16)26-29-27(23-11-6-17(2)14-19(23)4)31-28(30-26)24-12-9-21(15-25(24)32)20-7-8-20;1-3-5-4-2;1-4(2)3/h5-6,9-15,20,32H,7-8H2,1-4H3;3-5H2,1-2H3;4H,1-3H3.
What are the key properties of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane?
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-cyclopropylphenol;2-methylpropane;pentane has a molecular weight of 551.82 g/mol, XLogP of 10.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-cyclopropylphenol;2-methylpropane;pentane is sourced from PubChem (CID 177221565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).