9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one

C32H42N2O2 — CID 155293659

IUPAC9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1
InChIInChI=1S/C32H42N2O2/c1-5-9-13-23(7-3)21-34(22-24(8-4)14-10-6-2)25-17-18-28-30(19-25)36-31-20-29(35)26-15-11-12-16-27(26)32(31)33-28/h11-12,15-20,23-24H,5-10,13-14,21-22H2,1-4H3
InChIKeyJNWKRYNKILKNBX-UHFFFAOYSA-N
MW486.70 g/mol
LogP8.69
Rot. Bonds13

About 9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one

9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one (PubChem CID 155293659) has the molecular formula C32H42N2O2 and a molecular weight of 486.70 g/mol. Its IUPAC name is 9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one.

Molecular Properties

Compound Name9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one
PubChem CID155293659
Molecular FormulaC32H42N2O2
Molecular Weight486.70 g/mol
Exact Mass486.32
IUPAC Name9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1
InChIInChI=1S/C32H42N2O2/c1-5-9-13-23(7-3)21-34(22-24(8-4)14-10-6-2)25-17-18-28-30(19-25)36-31-20-29(35)26-15-11-12-16-27(26)32(31)33-28/h11-12,15-20,23-24H,5-10,13-14,21-22H2,1-4H3
InChIKeyJNWKRYNKILKNBX-UHFFFAOYSA-N
XLogP8.69
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one?
The IUPAC name of 9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one (CID 155293659) is 9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one.
What is the SMILES notation for 9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one?
The canonical SMILES for 9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one is CCCCC(CC)CN(CC(CC)CCCC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1.
What is the InChIKey of 9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one?
The InChIKey is JNWKRYNKILKNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O2/c1-5-9-13-23(7-3)21-34(22-24(8-4)14-10-6-2)25-17-18-28-30(19-25)36-31-20-29(35)26-15-11-12-16-27(26)32(31)33-28/h11-12,15-20,23-24H,5-10,13-14,21-22H2,1-4H3.
What are the key properties of 9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one?
9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one has a molecular weight of 486.70 g/mol, XLogP of 8.69, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[bis(2-ethylhexyl)amino]benzo[a]phenoxazin-5-one is sourced from PubChem (CID 155293659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).