bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione)

C81H89N17O11 — CID 163330657

IUPACbis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione)
SMILESCN(C)C=O.CN(C)C=O.Cc1cc(O)c(C(C)C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.Cc1cc(O)c(C(C)C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.Cc1cc(O)c(C(C)C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/3C25H25N5O3.2C3H7NO/c3*1-14(2)17-12-18(15(3)11-20(17)31)30-19(16-9-7-6-8-10-16)13-29-21-22(26-24(29)30)27(4)25(33)28(5)23(21)32;2*1-4(2)3-5/h3*6-14,31H,1-5H3;2*3H,1-2H3
InChIKeyCGCLDHZPFVOXLL-UHFFFAOYSA-N
MW1476.71 g/mol
LogP9.85
Rot. Bonds11

About bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione)

bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione) (PubChem CID 163330657) has the molecular formula C81H89N17O11 and a molecular weight of 1476.71 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione).

Molecular Properties

Compound Namebis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione)
PubChem CID163330657
Molecular FormulaC81H89N17O11
Molecular Weight1476.71 g/mol
Exact Mass1475.69
IUPAC Namebis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione)
SMILESCN(C)C=O.CN(C)C=O.Cc1cc(O)c(C(C)C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.Cc1cc(O)c(C(C)C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.Cc1cc(O)c(C(C)C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/3C25H25N5O3.2C3H7NO/c3*1-14(2)17-12-18(15(3)11-20(17)31)30-19(16-9-7-6-8-10-16)13-29-21-22(26-24(29)30)27(4)25(33)28(5)23(21)32;2*1-4(2)3-5/h3*6-14,31H,1-5H3;2*3H,1-2H3
InChIKeyCGCLDHZPFVOXLL-UHFFFAOYSA-N
XLogP9.85
TPSA300.00 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds11
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.71
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Related Compounds

6-(4-Hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6618647
2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;6-[2-(hydroxymethyl)phenyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 157197475
4,7-Dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 160685179
8-(4-hydroxy-5-isopropyl-2-methylphenyl)-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 1256391
N,N-dimethylformamide;6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 90485132
N,N-dimethylformamide;octakis(7-(4-methoxyphenyl)-2,4-dimethyl-6-naphthalen-1-ylpurino[7,8-a]imidazole-1,3-dione)
CID 163355550

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione)?
The IUPAC name of bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione) (CID 163330657) is bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione).
What is the SMILES notation for bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione)?
The canonical SMILES for bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione) is CN(C)C=O.CN(C)C=O.Cc1cc(O)c(C(C)C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.Cc1cc(O)c(C(C)C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.Cc1cc(O)c(C(C)C)cc1-n1c(-c2ccccc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione)?
The InChIKey is CGCLDHZPFVOXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H25N5O3.2C3H7NO/c3*1-14(2)17-12-18(15(3)11-20(17)31)30-19(16-9-7-6-8-10-16)13-29-21-22(26-24(29)30)27(4)25(33)28(5)23(21)32;2*1-4(2)3-5/h3*6-14,31H,1-5H3;2*3H,1-2H3.
What are the key properties of bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione)?
bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione) has a molecular weight of 1476.71 g/mol, XLogP of 9.85, 11 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylformamide);tris(6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione) is sourced from PubChem (CID 163330657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).