1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene

C36H45O3P — CID 151984842

IUPAC1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene
SMILESCc1cc(C)c(C=CC(C=Cc2c(C)cc(C)cc2C)CCOc2ccc(P=O)c(OCCC(C)C)c2)c(C)c1
InChIInChI=1S/C36H45O3P/c1-24(2)15-17-39-35-23-32(11-14-36(35)40-37)38-18-16-31(9-12-33-27(5)19-25(3)20-28(33)6)10-13-34-29(7)21-26(4)22-30(34)8/h9-14,19-24,31H,15-18H2,1-8H3
InChIKeyUDLGRRSOXNUYCH-UHFFFAOYSA-N
MW556.73 g/mol
LogP9.69
Rot. Bonds13

About 1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene

1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene (PubChem CID 151984842) has the molecular formula C36H45O3P and a molecular weight of 556.73 g/mol. Its IUPAC name is 1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene
PubChem CID151984842
Molecular FormulaC36H45O3P
Molecular Weight556.73 g/mol
Exact Mass556.31
IUPAC Name1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene
SMILESCc1cc(C)c(C=CC(C=Cc2c(C)cc(C)cc2C)CCOc2ccc(P=O)c(OCCC(C)C)c2)c(C)c1
InChIInChI=1S/C36H45O3P/c1-24(2)15-17-39-35-23-32(11-14-36(35)40-37)38-18-16-31(9-12-33-27(5)19-25(3)20-28(33)6)10-13-34-29(7)21-26(4)22-30(34)8/h9-14,19-24,31H,15-18H2,1-8H3
InChIKeyUDLGRRSOXNUYCH-UHFFFAOYSA-N
XLogP9.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene?
The IUPAC name of 1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene (CID 151984842) is 1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene.
What is the SMILES notation for 1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene?
The canonical SMILES for 1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene is Cc1cc(C)c(C=CC(C=Cc2c(C)cc(C)cc2C)CCOc2ccc(P=O)c(OCCC(C)C)c2)c(C)c1.
What is the InChIKey of 1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene?
The InChIKey is UDLGRRSOXNUYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45O3P/c1-24(2)15-17-39-35-23-32(11-14-36(35)40-37)38-18-16-31(9-12-33-27(5)19-25(3)20-28(33)6)10-13-34-29(7)21-26(4)22-30(34)8/h9-14,19-24,31H,15-18H2,1-8H3.
What are the key properties of 1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene?
1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene has a molecular weight of 556.73 g/mol, XLogP of 9.69, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-2-[3-[2-[3-(3-methylbutoxy)-4-phosphorosophenoxy]ethyl]-5-(2,4,6-trimethylphenyl)penta-1,4-dienyl]benzene is sourced from PubChem (CID 151984842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).