1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene

C27H33OP — CID 159917872

IUPAC1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene
SMILESCc1cc(C)c(CP(=O)(Cc2c(C)cc(C)cc2C)c2ccccc2C)c(C)c1
InChIInChI=1S/C27H33OP/c1-18-12-21(4)25(22(5)13-18)16-29(28,27-11-9-8-10-20(27)3)17-26-23(6)14-19(2)15-24(26)7/h8-15H,16-17H2,1-7H3
InChIKeyNYACXUWTZKMEDE-UHFFFAOYSA-N
MW404.53 g/mol
LogP7.23
Rot. Bonds5

About 1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene

1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene (PubChem CID 159917872) has the molecular formula C27H33OP and a molecular weight of 404.53 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene
PubChem CID159917872
Molecular FormulaC27H33OP
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene
SMILESCc1cc(C)c(CP(=O)(Cc2c(C)cc(C)cc2C)c2ccccc2C)c(C)c1
InChIInChI=1S/C27H33OP/c1-18-12-21(4)25(22(5)13-18)16-29(28,27-11-9-8-10-20(27)3)17-26-23(6)14-19(2)15-24(26)7/h8-15H,16-17H2,1-7H3
InChIKeyNYACXUWTZKMEDE-UHFFFAOYSA-N
XLogP7.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethoxy(phenyl)phosphoryl]methyl]-1,3,5-trimethylbenzene
CID 23205845
2-(diethoxyphosphorylmethyl)-1,3,5-trimethylbenzene
CID 10400928
(2-methylphenyl)phosphonic acid;dihydrochloride
CID 70471914
1-dicyclopropylphosphoryl-2-methylbenzene
CID 167253001
methyl-bis(2-methylphenyl)-selanylidene-λ5-phosphane
CID 86253016
1-[ethoxy-(2-methylphenyl)phosphoryl]-2-methylbenzene
CID 23081831
tetramethyl-[(2-methylphenyl)-(tetramethyl-λ5-phosphanyl)oxyphosphoryl]oxy-λ5-phosphane
CID 141035011
2-(dichlorophosphorylmethyl)-1,3-dimethylbenzene
CID 139980761
1-dibutoxyphosphoryl-2-methylbenzene
CID 12828370
(2-methylphenyl)-propan-2-yloxyphosphinic acid
CID 139679819
1,3,5-trimethyl-2-[methyl(phenyl)phosphoryl]benzene
CID 90152256
1-methyl-2-[[methyl-[(2-methylphenyl)methyl]phosphoryl]methyl]benzene
CID 145133385

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene?
The IUPAC name of 1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene (CID 159917872) is 1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene.
What is the SMILES notation for 1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene?
The canonical SMILES for 1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene is Cc1cc(C)c(CP(=O)(Cc2c(C)cc(C)cc2C)c2ccccc2C)c(C)c1.
What is the InChIKey of 1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene?
The InChIKey is NYACXUWTZKMEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33OP/c1-18-12-21(4)25(22(5)13-18)16-29(28,27-11-9-8-10-20(27)3)17-26-23(6)14-19(2)15-24(26)7/h8-15H,16-17H2,1-7H3.
What are the key properties of 1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene?
1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene has a molecular weight of 404.53 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-[[(2-methylphenyl)-[(2,4,6-trimethylphenyl)methyl]phosphoryl]methyl]benzene is sourced from PubChem (CID 159917872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).