2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one

C47H39NO4 — CID 171061375

IUPAC2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one
SMILESCOc1c(OC)c(C(c2ccccc2)c2ccccc2)c(NC2C(=O)c3cccc4cccc2c34)c(C(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C47H39NO4/c1-50-45-40(37(30-18-8-4-9-19-30)31-20-10-5-11-21-31)43(48-42-35-28-16-26-34-27-17-29-36(39(34)35)44(42)49)41(46(51-2)47(45)52-3)38(32-22-12-6-13-23-32)33-24-14-7-15-25-33/h4-29,37-38,42,48H,1-3H3
InChIKeyPNGFHTZZKVJGOR-UHFFFAOYSA-N
MW681.83 g/mol
LogP10.58
Rot. Bonds11

About 2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one

2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one (PubChem CID 171061375) has the molecular formula C47H39NO4 and a molecular weight of 681.83 g/mol. Its IUPAC name is 2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one.

Molecular Properties

Compound Name2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one
PubChem CID171061375
Molecular FormulaC47H39NO4
Molecular Weight681.83 g/mol
Exact Mass681.29
IUPAC Name2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one
SMILESCOc1c(OC)c(C(c2ccccc2)c2ccccc2)c(NC2C(=O)c3cccc4cccc2c34)c(C(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C47H39NO4/c1-50-45-40(37(30-18-8-4-9-19-30)31-20-10-5-11-21-31)43(48-42-35-28-16-26-34-27-17-29-36(39(34)35)44(42)49)41(46(51-2)47(45)52-3)38(32-22-12-6-13-23-32)33-24-14-7-15-25-33/h4-29,37-38,42,48H,1-3H3
InChIKeyPNGFHTZZKVJGOR-UHFFFAOYSA-N
XLogP10.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 510.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one?
The IUPAC name of 2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one (CID 171061375) is 2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one.
What is the SMILES notation for 2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one?
The canonical SMILES for 2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one is COc1c(OC)c(C(c2ccccc2)c2ccccc2)c(NC2C(=O)c3cccc4cccc2c34)c(C(c2ccccc2)c2ccccc2)c1OC.
What is the InChIKey of 2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one?
The InChIKey is PNGFHTZZKVJGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39NO4/c1-50-45-40(37(30-18-8-4-9-19-30)31-20-10-5-11-21-31)43(48-42-35-28-16-26-34-27-17-29-36(39(34)35)44(42)49)41(46(51-2)47(45)52-3)38(32-22-12-6-13-23-32)33-24-14-7-15-25-33/h4-29,37-38,42,48H,1-3H3.
What are the key properties of 2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one?
2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one has a molecular weight of 681.83 g/mol, XLogP of 10.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one is sourced from PubChem (CID 171061375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).