2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol

C41H40N2O2 — CID 139051133

IUPAC2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol
SMILESCc1cc(CN(Cc2nc3ccccc3o2)C2CCCCC2)c(O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C41H40N2O2/c1-30-26-31(28-43(35-22-12-5-13-23-35)29-39-42-37-24-14-15-25-38(37)45-39)40(44)36(27-30)41(32-16-6-2-7-17-32,33-18-8-3-9-19-33)34-20-10-4-11-21-34/h2-4,6-11,14-21,24-27,35,44H,5,12-13,22-23,28-29H2,1H3
InChIKeyYTZCUALDCPDGAW-UHFFFAOYSA-N
MW592.78 g/mol
LogP9.56
Rot. Bonds9

About 2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol

2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol (PubChem CID 139051133) has the molecular formula C41H40N2O2 and a molecular weight of 592.78 g/mol. Its IUPAC name is 2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol.

Molecular Properties

Compound Name2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol
PubChem CID139051133
Molecular FormulaC41H40N2O2
Molecular Weight592.78 g/mol
Exact Mass592.31
IUPAC Name2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol
SMILESCc1cc(CN(Cc2nc3ccccc3o2)C2CCCCC2)c(O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C41H40N2O2/c1-30-26-31(28-43(35-22-12-5-13-23-35)29-39-42-37-24-14-15-25-38(37)45-39)40(44)36(27-30)41(32-16-6-2-7-17-32,33-18-8-3-9-19-33)34-20-10-4-11-21-34/h2-4,6-11,14-21,24-27,35,44H,5,12-13,22-23,28-29H2,1H3
InChIKeyYTZCUALDCPDGAW-UHFFFAOYSA-N
XLogP9.56
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol?
The IUPAC name of 2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol (CID 139051133) is 2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol.
What is the SMILES notation for 2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol?
The canonical SMILES for 2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol is Cc1cc(CN(Cc2nc3ccccc3o2)C2CCCCC2)c(O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol?
The InChIKey is YTZCUALDCPDGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N2O2/c1-30-26-31(28-43(35-22-12-5-13-23-35)29-39-42-37-24-14-15-25-38(37)45-39)40(44)36(27-30)41(32-16-6-2-7-17-32,33-18-8-3-9-19-33)34-20-10-4-11-21-34/h2-4,6-11,14-21,24-27,35,44H,5,12-13,22-23,28-29H2,1H3.
What are the key properties of 2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol?
2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol has a molecular weight of 592.78 g/mol, XLogP of 9.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzoxazol-2-ylmethyl(cyclohexyl)amino]methyl]-4-methyl-6-tritylphenol is sourced from PubChem (CID 139051133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).