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

C51H55N3O2 — CID 122434083

IUPAC[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(Nc3c(C)cc(C)cc3C)cc2)c2ccc(Nc3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C51H55N3O2/c1-31(2)51(55)56-47-16-12-11-15-46(47)54-45-26-25-44(42-13-9-10-14-43(42)45)48(38-17-21-40(22-18-38)52-49-34(5)27-32(3)28-35(49)6)39-19-23-41(24-20-39)53-50-36(7)29-33(4)30-37(50)8/h9-10,13-14,17-30,46-48,52-54H,1,11-12,15-16H2,2-8H3
InChIKeyGUNYPCHQAPBJNR-UHFFFAOYSA-N
MW742.02 g/mol
LogP13.20
Rot. Bonds11

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

[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 122434083) has the molecular formula C51H55N3O2 and a molecular weight of 742.02 g/mol. Its IUPAC name is [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
PubChem CID122434083
Molecular FormulaC51H55N3O2
Molecular Weight742.02 g/mol
Exact Mass741.43
IUPAC Name[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(Nc3c(C)cc(C)cc3C)cc2)c2ccc(Nc3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C51H55N3O2/c1-31(2)51(55)56-47-16-12-11-15-46(47)54-45-26-25-44(42-13-9-10-14-43(42)45)48(38-17-21-40(22-18-38)52-49-34(5)27-32(3)28-35(49)6)39-19-23-41(24-20-39)53-50-36(7)29-33(4)30-37(50)8/h9-10,13-14,17-30,46-48,52-54H,1,11-12,15-16H2,2-8H3
InChIKeyGUNYPCHQAPBJNR-UHFFFAOYSA-N
XLogP13.20
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.02
LogP ≤ 513.20
H-Bond Donors ≤ 53
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-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (CID 122434083) is [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(Nc3c(C)cc(C)cc3C)cc2)c2ccc(Nc3c(C)cc(C)cc3C)cc2)c2ccccc12.
What is the InChIKey of [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is GUNYPCHQAPBJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N3O2/c1-31(2)51(55)56-47-16-12-11-15-46(47)54-45-26-25-44(42-13-9-10-14-43(42)45)48(38-17-21-40(22-18-38)52-49-34(5)27-32(3)28-35(49)6)39-19-23-41(24-20-39)53-50-36(7)29-33(4)30-37(50)8/h9-10,13-14,17-30,46-48,52-54H,1,11-12,15-16H2,2-8H3.
What are the key properties of [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 742.02 g/mol, XLogP of 13.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122434083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).