[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate

C51H57N3O2 — CID 122434086

IUPAC[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C51H57N3O2/c1-32(2)50(55)56-31-51(9,10)52-46-26-25-45(43-15-13-14-16-44(43)46)47(39-17-21-41(22-18-39)53(11)48-35(5)27-33(3)28-36(48)6)40-19-23-42(24-20-40)54(12)49-37(7)29-34(4)30-38(49)8/h13-30,47,52H,1,31H2,2-12H3
InChIKeyWEFIGOIKSTYOPJ-UHFFFAOYSA-N
MW744.04 g/mol
LogP12.72
Rot. Bonds12

About [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate

[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate (PubChem CID 122434086) has the molecular formula C51H57N3O2 and a molecular weight of 744.04 g/mol. Its IUPAC name is [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate
PubChem CID122434086
Molecular FormulaC51H57N3O2
Molecular Weight744.04 g/mol
Exact Mass743.45
IUPAC Name[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C51H57N3O2/c1-32(2)50(55)56-31-51(9,10)52-46-26-25-45(43-15-13-14-16-44(43)46)47(39-17-21-41(22-18-39)53(11)48-35(5)27-33(3)28-36(48)6)40-19-23-42(24-20-40)54(12)49-37(7)29-34(4)30-38(49)8/h13-30,47,52H,1,31H2,2-12H3
InChIKeyWEFIGOIKSTYOPJ-UHFFFAOYSA-N
XLogP12.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.04
LogP ≤ 512.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate (CID 122434086) is [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(C)Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12.
What is the InChIKey of [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate?
The InChIKey is WEFIGOIKSTYOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N3O2/c1-32(2)50(55)56-31-51(9,10)52-46-26-25-45(43-15-13-14-16-44(43)46)47(39-17-21-41(22-18-39)53(11)48-35(5)27-33(3)28-36(48)6)40-19-23-42(24-20-40)54(12)49-37(7)29-34(4)30-38(49)8/h13-30,47,52H,1,31H2,2-12H3.
What are the key properties of [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate?
[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate has a molecular weight of 744.04 g/mol, XLogP of 12.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]-2-methylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122434086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).