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

C53H59N3O2 — CID 122434085

IUPAC[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C53H59N3O2/c1-33(2)53(57)58-49-18-14-13-17-48(49)54-47-28-27-46(44-15-11-12-16-45(44)47)50(40-19-23-42(24-20-40)55(9)51-36(5)29-34(3)30-37(51)6)41-21-25-43(26-22-41)56(10)52-38(7)31-35(4)32-39(52)8/h11-12,15-16,19-32,48-50,54H,1,13-14,17-18H2,2-10H3
InChIKeyWRGZHYQDWFMXFU-UHFFFAOYSA-N
MW770.07 g/mol
LogP13.25
Rot. Bonds11

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

[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 122434085) has the molecular formula C53H59N3O2 and a molecular weight of 770.07 g/mol. Its IUPAC name is [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
PubChem CID122434085
Molecular FormulaC53H59N3O2
Molecular Weight770.07 g/mol
Exact Mass769.46
IUPAC Name[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccc(N(C)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C53H59N3O2/c1-33(2)53(57)58-49-18-14-13-17-48(49)54-47-28-27-46(44-15-11-12-16-45(44)47)50(40-19-23-42(24-20-40)55(9)51-36(5)29-34(3)30-37(51)6)41-21-25-43(26-22-41)56(10)52-38(7)31-35(4)32-39(52)8/h11-12,15-16,19-32,48-50,54H,1,13-14,17-18H2,2-10H3
InChIKeyWRGZHYQDWFMXFU-UHFFFAOYSA-N
XLogP13.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.07
LogP ≤ 513.25
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]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (CID 122434085) is [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 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]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCC1Nc1ccc(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]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is WRGZHYQDWFMXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59N3O2/c1-33(2)53(57)58-49-18-14-13-17-48(49)54-47-28-27-46(44-15-11-12-16-45(44)47)50(40-19-23-42(24-20-40)55(9)51-36(5)29-34(3)30-37(51)6)41-21-25-43(26-22-41)56(10)52-38(7)31-35(4)32-39(52)8/h11-12,15-16,19-32,48-50,54H,1,13-14,17-18H2,2-10H3.
What are the key properties of [2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
[2-[[4-[bis[4-(N,2,4,6-tetramethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 770.07 g/mol, XLogP of 13.25, 11 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]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122434085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).