2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one

C34H19NO4 — CID 163770722

IUPAC2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one
SMILESNc1cc2cccc3c2c(c1OOc1ccc2cccc4c2c1-c1ccccc1C4=O)-c1ccccc1C3=O
InChIInChI=1S/C34H19NO4/c35-26-17-19-8-6-14-25-29(19)31(21-10-2-4-12-23(21)33(25)37)34(26)39-38-27-16-15-18-7-5-13-24-28(18)30(27)20-9-1-3-11-22(20)32(24)36/h1-17H,35H2
InChIKeyMGEHMIRFZLPIFE-UHFFFAOYSA-N
MW505.53 g/mol
LogP7.37
Rot. Bonds3

About 2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one

2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one (PubChem CID 163770722) has the molecular formula C34H19NO4 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one.

Molecular Properties

Compound Name2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one
PubChem CID163770722
Molecular FormulaC34H19NO4
Molecular Weight505.53 g/mol
Exact Mass505.13
IUPAC Name2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one
SMILESNc1cc2cccc3c2c(c1OOc1ccc2cccc4c2c1-c1ccccc1C4=O)-c1ccccc1C3=O
InChIInChI=1S/C34H19NO4/c35-26-17-19-8-6-14-25-29(19)31(21-10-2-4-12-23(21)33(25)37)34(26)39-38-27-16-15-18-7-5-13-24-28(18)30(27)20-9-1-3-11-22(20)32(24)36/h1-17H,35H2
InChIKeyMGEHMIRFZLPIFE-UHFFFAOYSA-N
XLogP7.37
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-aminooxybenzo[b]phenalen-7-one
CID 163979497
1-phenoxybenzo[b]phenalen-7-one
CID 154332188
1-phenylbenzo[b]phenalen-7-one
CID 12547034
1-(7-oxobenzo[a]phenalen-1-yl)selanylbenzo[b]phenalen-7-one
CID 154105159
1,2-dichlorobenzo[b]phenalen-7-one
CID 20841807
anthracene-9,10-dione;benzo[a]phenalen-7-one
CID 157197753
3-phenoxyacenaphthylene-1,2-dione
CID 67381616
2-chloro-1-hydroxybenzo[b]phenalen-7-one
CID 139691775
fluoranthen-1-amine
CID 25756
2-bromo-1-(2-bromo-7-oxobenzo[a]phenalen-1-yl)sulfanylbenzo[b]phenalen-7-one
CID 154132506
10,11-dimethoxytetracyclo[7.7.1.02,8.013,17]heptadeca-1(16),2(8),3,6,9(17),10,12,14-octaen-5-one
CID 176586497
benzo[j]aceanthrylene-1,2-dione
CID 13450607

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one?
The IUPAC name of 2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one (CID 163770722) is 2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one.
What is the SMILES notation for 2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one?
The canonical SMILES for 2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one is Nc1cc2cccc3c2c(c1OOc1ccc2cccc4c2c1-c1ccccc1C4=O)-c1ccccc1C3=O.
What is the InChIKey of 2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one?
The InChIKey is MGEHMIRFZLPIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19NO4/c35-26-17-19-8-6-14-25-29(19)31(21-10-2-4-12-23(21)33(25)37)34(26)39-38-27-16-15-18-7-5-13-24-28(18)30(27)20-9-1-3-11-22(20)32(24)36/h1-17H,35H2.
What are the key properties of 2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one?
2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one has a molecular weight of 505.53 g/mol, XLogP of 7.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(7-oxobenzo[a]phenalen-1-yl)peroxybenzo[b]phenalen-7-one is sourced from PubChem (CID 163770722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).