[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate

C59H72N3O2+ — CID 140800734

IUPAC[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCc1cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)cc4C)cc3)c3ccc(NC4CCCCC4OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)c4ccccc34)cc2)c(C)c1
InChIInChI=1S/C59H72N3O2/c1-37-32-39(3)54(40(4)33-37)60-45-26-22-43(23-27-45)53(44-24-28-46(29-25-44)61-55-41(5)34-38(2)35-42(55)6)49-30-31-50(48-19-15-14-18-47(48)49)62-51-20-16-17-21-52(51)64-56(63)59(13,58(10,11)12)36-57(7,8)9/h14-15,18-19,22-35,51-52,60-62H,16-17,20-21,36H2,1-13H3/q+1
InChIKeyMOUSYSFTFLZHOO-UHFFFAOYSA-N
MW855.24 g/mol
LogP15.95
Rot. Bonds12

About [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate

[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 140800734) has the molecular formula C59H72N3O2+ and a molecular weight of 855.24 g/mol. Its IUPAC name is [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID140800734
Molecular FormulaC59H72N3O2+
Molecular Weight855.24 g/mol
Exact Mass854.56
IUPAC Name[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCc1cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)cc4C)cc3)c3ccc(NC4CCCCC4OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)c4ccccc34)cc2)c(C)c1
InChIInChI=1S/C59H72N3O2/c1-37-32-39(3)54(40(4)33-37)60-45-26-22-43(23-27-45)53(44-24-28-46(29-25-44)61-55-41(5)34-38(2)35-42(55)6)49-30-31-50(48-19-15-14-18-47(48)49)62-51-20-16-17-21-52(51)64-56(63)59(13,58(10,11)12)36-57(7,8)9/h14-15,18-19,22-35,51-52,60-62H,16-17,20-21,36H2,1-13H3/q+1
InChIKeyMOUSYSFTFLZHOO-UHFFFAOYSA-N
XLogP15.95
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.24
LogP ≤ 515.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 140800734) is [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate is Cc1cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)cc4C)cc3)c3ccc(NC4CCCCC4OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)c4ccccc34)cc2)c(C)c1.
What is the InChIKey of [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is MOUSYSFTFLZHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H72N3O2/c1-37-32-39(3)54(40(4)33-37)60-45-26-22-43(23-27-45)53(44-24-28-46(29-25-44)61-55-41(5)34-38(2)35-42(55)6)49-30-31-50(48-19-15-14-18-47(48)49)62-51-20-16-17-21-52(51)64-56(63)59(13,58(10,11)12)36-57(7,8)9/h14-15,18-19,22-35,51-52,60-62H,16-17,20-21,36H2,1-13H3/q+1.
What are the key properties of [2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate?
[2-[[4-[bis[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 855.24 g/mol, XLogP of 15.95, 12 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-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 140800734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).