2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene

C46H55O3P — CID 150223041

IUPAC2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene
SMILESCCCCOc1ccc(P(=O)(C(c2ccccc2)c2c(C)cc(C)cc2C)C(c2ccccc2)c2c(C)cc(C)cc2C)c(OCCCC)c1
InChIInChI=1S/C46H55O3P/c1-9-11-25-48-40-23-24-42(41(31-40)49-26-12-10-2)50(47,45(38-19-15-13-16-20-38)43-34(5)27-32(3)28-35(43)6)46(39-21-17-14-18-22-39)44-36(7)29-33(4)30-37(44)8/h13-24,27-31,45-46H,9-12,25-26H2,1-8H3
InChIKeyFTWTUOXIVVEMHM-UHFFFAOYSA-N
MW686.92 g/mol
LogP12.46
Rot. Bonds15

About 2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene

2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene (PubChem CID 150223041) has the molecular formula C46H55O3P and a molecular weight of 686.92 g/mol. Its IUPAC name is 2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene
PubChem CID150223041
Molecular FormulaC46H55O3P
Molecular Weight686.92 g/mol
Exact Mass686.39
IUPAC Name2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene
SMILESCCCCOc1ccc(P(=O)(C(c2ccccc2)c2c(C)cc(C)cc2C)C(c2ccccc2)c2c(C)cc(C)cc2C)c(OCCCC)c1
InChIInChI=1S/C46H55O3P/c1-9-11-25-48-40-23-24-42(41(31-40)49-26-12-10-2)50(47,45(38-19-15-13-16-20-38)43-34(5)27-32(3)28-35(43)6)46(39-21-17-14-18-22-39)44-36(7)29-33(4)30-37(44)8/h13-24,27-31,45-46H,9-12,25-26H2,1-8H3
InChIKeyFTWTUOXIVVEMHM-UHFFFAOYSA-N
XLogP12.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2,4-dibutoxyphenoxy)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 159387722
[(2,6-dimethoxybenzoyl)-(2,4-dioctoxyphenyl)phosphoryl]-(2,6-dimethoxyphenyl)methanone
CID 22717592
lithium (2,4-dibutoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18513784
1-benzhydryl-4-octoxybenzene;2-benzhydryl-1,3,5-trimethylbenzene;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 91177886
(2,4-dipentoxyphenyl)-oxo-(2,4,6-trimethylbenzoyl)phosphanium
CID 66605933
1-butoxy-3-[(3-butoxyphenyl)-chlorophosphoryl]benzene
CID 20561902
ethyl 2-benzamido-2-(2,4,6-trimethylphenyl)acetate
CID 72736950
1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene
CID 14404556
(2,4-dipentoxyphenyl)-oxophosphanium;bis(2,4,6-trimethylbenzohydrazide)
CID 158989096
4-decoxy-2-hexoxybenzoic acid
CID 141156533
ethyl 2-[(4-butoxyphenyl)sulfonylamino]-2-phenylacetate
CID 3688454
2-bromo-1-(4-butoxy-2-phenylmethoxyphenyl)ethanone
CID 139559458

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene (CID 150223041) is 2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene is CCCCOc1ccc(P(=O)(C(c2ccccc2)c2c(C)cc(C)cc2C)C(c2ccccc2)c2c(C)cc(C)cc2C)c(OCCCC)c1.
What is the InChIKey of 2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene?
The InChIKey is FTWTUOXIVVEMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55O3P/c1-9-11-25-48-40-23-24-42(41(31-40)49-26-12-10-2)50(47,45(38-19-15-13-16-20-38)43-34(5)27-32(3)28-35(43)6)46(39-21-17-14-18-22-39)44-36(7)29-33(4)30-37(44)8/h13-24,27-31,45-46H,9-12,25-26H2,1-8H3.
What are the key properties of 2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene?
2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene has a molecular weight of 686.92 g/mol, XLogP of 12.46, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,4-dibutoxyphenyl)-[phenyl-(2,4,6-trimethylphenyl)methyl]phosphoryl]-phenylmethyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 150223041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).