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

C40H51OP — CID 152721389

IUPAC1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene
SMILESCc1cc(C)c(C(c2ccccc2)P(=O)(CC(C)CC(C)(C)C)C(c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C40H51OP/c1-27-21-30(4)36(31(5)22-27)38(34-17-13-11-14-18-34)42(41,26-29(3)25-40(8,9)10)39(35-19-15-12-16-20-35)37-32(6)23-28(2)24-33(37)7/h11-24,29,38-39H,25-26H2,1-10H3
InChIKeyZVRYYAUKTFPCAJ-UHFFFAOYSA-N
MW578.82 g/mol
LogP11.85
Rot. Bonds9

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

1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene (PubChem CID 152721389) has the molecular formula C40H51OP and a molecular weight of 578.82 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene
PubChem CID152721389
Molecular FormulaC40H51OP
Molecular Weight578.82 g/mol
Exact Mass578.37
IUPAC Name1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene
SMILESCc1cc(C)c(C(c2ccccc2)P(=O)(CC(C)CC(C)(C)C)C(c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C40H51OP/c1-27-21-30(4)36(31(5)22-27)38(34-17-13-11-14-18-34)42(41,26-29(3)25-40(8,9)10)39(35-19-15-12-16-20-35)37-32(6)23-28(2)24-33(37)7/h11-24,29,38-39H,25-26H2,1-10H3
InChIKeyZVRYYAUKTFPCAJ-UHFFFAOYSA-N
XLogP11.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.82
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene?
The IUPAC name of 1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene (CID 152721389) is 1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene.
What is the SMILES notation for 1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene?
The canonical SMILES for 1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene is Cc1cc(C)c(C(c2ccccc2)P(=O)(CC(C)CC(C)(C)C)C(c2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene?
The InChIKey is ZVRYYAUKTFPCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51OP/c1-27-21-30(4)36(31(5)22-27)38(34-17-13-11-14-18-34)42(41,26-29(3)25-40(8,9)10)39(35-19-15-12-16-20-35)37-32(6)23-28(2)24-33(37)7/h11-24,29,38-39H,25-26H2,1-10H3.
What are the key properties of 1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene?
1,3,5-trimethyl-2-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene has a molecular weight of 578.82 g/mol, XLogP of 11.85, 9 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-[phenyl-[[phenyl-(2,4,6-trimethylphenyl)methyl]-(2,4,4-trimethylpentyl)phosphoryl]methyl]benzene is sourced from PubChem (CID 152721389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).