2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol

C44H58N2O2 — CID 23592587

IUPAC2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol
SMILESCN(C)C(c1ccccc1)c1cc(C2(c3cc(C(c4ccccc4)N(C)C)c(O)c(C(C)(C)C)c3)CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C44H58N2O2/c1-42(2,3)36-28-32(26-34(40(36)47)38(45(7)8)30-20-14-11-15-21-30)44(24-18-13-19-25-44)33-27-35(41(48)37(29-33)43(4,5)6)39(46(9)10)31-22-16-12-17-23-31/h11-12,14-17,20-23,26-29,38-39,47-48H,13,18-19,24-25H2,1-10H3
InChIKeyJBQBCKBAVWOAII-UHFFFAOYSA-N
MW646.96 g/mol
LogP10.24
Rot. Bonds8

About 2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol

2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol (PubChem CID 23592587) has the molecular formula C44H58N2O2 and a molecular weight of 646.96 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol
PubChem CID23592587
Molecular FormulaC44H58N2O2
Molecular Weight646.96 g/mol
Exact Mass646.45
IUPAC Name2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol
SMILESCN(C)C(c1ccccc1)c1cc(C2(c3cc(C(c4ccccc4)N(C)C)c(O)c(C(C)(C)C)c3)CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C44H58N2O2/c1-42(2,3)36-28-32(26-34(40(36)47)38(45(7)8)30-20-14-11-15-21-30)44(24-18-13-19-25-44)33-27-35(41(48)37(29-33)43(4,5)6)39(46(9)10)31-22-16-12-17-23-31/h11-12,14-17,20-23,26-29,38-39,47-48H,13,18-19,24-25H2,1-10H3
InChIKeyJBQBCKBAVWOAII-UHFFFAOYSA-N
XLogP10.24
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.96
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol?
The IUPAC name of 2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol (CID 23592587) is 2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol.
What is the SMILES notation for 2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol?
The canonical SMILES for 2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol is CN(C)C(c1ccccc1)c1cc(C2(c3cc(C(c4ccccc4)N(C)C)c(O)c(C(C)(C)C)c3)CCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol?
The InChIKey is JBQBCKBAVWOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N2O2/c1-42(2,3)36-28-32(26-34(40(36)47)38(45(7)8)30-20-14-11-15-21-30)44(24-18-13-19-25-44)33-27-35(41(48)37(29-33)43(4,5)6)39(46(9)10)31-22-16-12-17-23-31/h11-12,14-17,20-23,26-29,38-39,47-48H,13,18-19,24-25H2,1-10H3.
What are the key properties of 2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol?
2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol has a molecular weight of 646.96 g/mol, XLogP of 10.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-[3-tert-butyl-5-[dimethylamino(phenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-6-[dimethylamino(phenyl)methyl]phenol is sourced from PubChem (CID 23592587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).