2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

C31H24Cl4N2O — CID 4050078

IUPAC2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2C(c3ccc(Cl)cc3)NC(c3ccc(Cl)cc3)C1C(c1ccc(Cl)cc1)NC2c1ccc(Cl)cc1
InChIInChI=1S/C31H24Cl4N2O/c32-21-9-1-17(2-10-21)27-25-28(18-3-11-22(33)12-4-18)37-30(20-7-15-24(35)16-8-20)26(31(25)38)29(36-27)19-5-13-23(34)14-6-19/h1-16,25-30,36-37H
InChIKeyUMRURHBFKPCEAV-UHFFFAOYSA-N
MW582.36 g/mol
LogP8.57
Rot. Bonds4

About 2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one

2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 4050078) has the molecular formula C31H24Cl4N2O and a molecular weight of 582.36 g/mol. Its IUPAC name is 2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID4050078
Molecular FormulaC31H24Cl4N2O
Molecular Weight582.36 g/mol
Exact Mass580.06
IUPAC Name2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2C(c3ccc(Cl)cc3)NC(c3ccc(Cl)cc3)C1C(c1ccc(Cl)cc1)NC2c1ccc(Cl)cc1
InChIInChI=1S/C31H24Cl4N2O/c32-21-9-1-17(2-10-21)27-25-28(18-3-11-22(33)12-4-18)37-30(20-7-15-24(35)16-8-20)26(31(25)38)29(36-27)19-5-13-23(34)14-6-19/h1-16,25-30,36-37H
InChIKeyUMRURHBFKPCEAV-UHFFFAOYSA-N
XLogP8.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.36
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 4050078) is 2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is O=C1C2C(c3ccc(Cl)cc3)NC(c3ccc(Cl)cc3)C1C(c1ccc(Cl)cc1)NC2c1ccc(Cl)cc1.
What is the InChIKey of 2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is UMRURHBFKPCEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl4N2O/c32-21-9-1-17(2-10-21)27-25-28(18-3-11-22(33)12-4-18)37-30(20-7-15-24(35)16-8-20)26(31(25)38)29(36-27)19-5-13-23(34)14-6-19/h1-16,25-30,36-37H.
What are the key properties of 2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one?
2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 582.36 g/mol, XLogP of 8.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8-tetrakis(4-chlorophenyl)-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 4050078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).