2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol

C49H42N2O2 — CID 122555203

IUPAC2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
SMILESCc1cc(CN(Cc2ccccn2)Cc2cccc(C3(C)c4ccccc4-c4ccccc43)c2O)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C49H42N2O2/c1-32-27-34(47(53)45(28-32)49(3)42-23-10-6-19-38(42)39-20-7-11-24-43(39)49)30-51(31-35-16-12-13-26-50-35)29-33-15-14-25-44(46(33)52)48(2)40-21-8-4-17-36(40)37-18-5-9-22-41(37)48/h4-28,52-53H,29-31H2,1-3H3
InChIKeyJFKWQLUISPQUNT-UHFFFAOYSA-N
MW690.89 g/mol
LogP10.67
Rot. Bonds8

About 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol

2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol (PubChem CID 122555203) has the molecular formula C49H42N2O2 and a molecular weight of 690.89 g/mol. Its IUPAC name is 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol.

Molecular Properties

Compound Name2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
PubChem CID122555203
Molecular FormulaC49H42N2O2
Molecular Weight690.89 g/mol
Exact Mass690.32
IUPAC Name2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
SMILESCc1cc(CN(Cc2ccccn2)Cc2cccc(C3(C)c4ccccc4-c4ccccc43)c2O)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C49H42N2O2/c1-32-27-34(47(53)45(28-32)49(3)42-23-10-6-19-38(42)39-20-7-11-24-43(39)49)30-51(31-35-16-12-13-26-50-35)29-33-15-14-25-44(46(33)52)48(2)40-21-8-4-17-36(40)37-18-5-9-22-41(37)48/h4-28,52-53H,29-31H2,1-3H3
InChIKeyJFKWQLUISPQUNT-UHFFFAOYSA-N
XLogP10.67
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 510.67
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-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The IUPAC name of 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol (CID 122555203) is 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol.
What is the SMILES notation for 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The canonical SMILES for 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol is Cc1cc(CN(Cc2ccccn2)Cc2cccc(C3(C)c4ccccc4-c4ccccc43)c2O)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The InChIKey is JFKWQLUISPQUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N2O2/c1-32-27-34(47(53)45(28-32)49(3)42-23-10-6-19-38(42)39-20-7-11-24-43(39)49)30-51(31-35-16-12-13-26-50-35)29-33-15-14-25-44(46(33)52)48(2)40-21-8-4-17-36(40)37-18-5-9-22-41(37)48/h4-28,52-53H,29-31H2,1-3H3.
What are the key properties of 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol has a molecular weight of 690.89 g/mol, XLogP of 10.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol is sourced from PubChem (CID 122555203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).