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

C57H67N3O2 — CID 122434078

IUPAC[2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(N(CCC)c3c(C)cc(C)cc3C)cc2)c2ccc(N(CCC)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C57H67N3O2/c1-11-31-59(55-40(7)33-38(5)34-41(55)8)46-25-21-44(22-26-46)54(45-23-27-47(28-24-45)60(32-12-2)56-42(9)35-39(6)36-43(56)10)50-29-30-51(49-18-14-13-17-48(49)50)58-52-19-15-16-20-53(52)62-57(61)37(3)4/h13-14,17-18,21-30,33-36,52-54,58H,3,11-12,15-16,19-20,31-32H2,1-2,4-10H3
InChIKeyWSIHNTPVHVNCIU-UHFFFAOYSA-N
MW826.18 g/mol
LogP14.81
Rot. Bonds15

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

[2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 122434078) has the molecular formula C57H67N3O2 and a molecular weight of 826.18 g/mol. Its IUPAC name is [2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
PubChem CID122434078
Molecular FormulaC57H67N3O2
Molecular Weight826.18 g/mol
Exact Mass825.52
IUPAC Name[2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(N(CCC)c3c(C)cc(C)cc3C)cc2)c2ccc(N(CCC)c3c(C)cc(C)cc3C)cc2)c2ccccc12
InChIInChI=1S/C57H67N3O2/c1-11-31-59(55-40(7)33-38(5)34-41(55)8)46-25-21-44(22-26-46)54(45-23-27-47(28-24-45)60(32-12-2)56-42(9)35-39(6)36-43(56)10)50-29-30-51(49-18-14-13-17-48(49)50)58-52-19-15-16-20-53(52)62-57(61)37(3)4/h13-14,17-18,21-30,33-36,52-54,58H,3,11-12,15-16,19-20,31-32H2,1-2,4-10H3
InChIKeyWSIHNTPVHVNCIU-UHFFFAOYSA-N
XLogP14.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.18
LogP ≤ 514.81
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-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (CID 122434078) is [2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(N(CCC)c3c(C)cc(C)cc3C)cc2)c2ccc(N(CCC)c3c(C)cc(C)cc3C)cc2)c2ccccc12.
What is the InChIKey of [2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is WSIHNTPVHVNCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H67N3O2/c1-11-31-59(55-40(7)33-38(5)34-41(55)8)46-25-21-44(22-26-46)54(45-23-27-47(28-24-45)60(32-12-2)56-42(9)35-39(6)36-43(56)10)50-29-30-51(49-18-14-13-17-48(49)50)58-52-19-15-16-20-53(52)62-57(61)37(3)4/h13-14,17-18,21-30,33-36,52-54,58H,3,11-12,15-16,19-20,31-32H2,1-2,4-10H3.
What are the key properties of [2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
[2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 826.18 g/mol, XLogP of 14.81, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[bis[4-(2,4,6-trimethyl-N-propylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122434078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).