phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate

C50H34N4O5 — CID 163844556

IUPACphenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(N2c3ccccc3Nc3ccc(-c4ccc5c(c4)N(c4ccc(C(=O)Oc6ccccc6)cc4)c4ccccc4[NH+]5[O-])cc32)cc1
InChIInChI=1S/C50H34N4O5/c55-49(58-39-11-3-1-4-12-39)33-19-25-37(26-20-33)52-43-16-8-7-15-41(43)51-42-29-23-35(31-47(42)52)36-24-30-46-48(32-36)53(44-17-9-10-18-45(44)54(46)57)38-27-21-34(22-28-38)50(56)59-40-13-5-2-6-14-40/h1-32,51,54H
InChIKeyOOZNWLZHSUKJIB-UHFFFAOYSA-N
MW770.85 g/mol
LogP11.45
Rot. Bonds7

About phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate

phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate (PubChem CID 163844556) has the molecular formula C50H34N4O5 and a molecular weight of 770.85 g/mol. Its IUPAC name is phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate.

Molecular Properties

Compound Namephenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate
PubChem CID163844556
Molecular FormulaC50H34N4O5
Molecular Weight770.85 g/mol
Exact Mass770.25
IUPAC Namephenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate
SMILESO=C(Oc1ccccc1)c1ccc(N2c3ccccc3Nc3ccc(-c4ccc5c(c4)N(c4ccc(C(=O)Oc6ccccc6)cc4)c4ccccc4[NH+]5[O-])cc32)cc1
InChIInChI=1S/C50H34N4O5/c55-49(58-39-11-3-1-4-12-39)33-19-25-37(26-20-33)52-43-16-8-7-15-41(43)51-42-29-23-35(31-47(42)52)36-24-30-46-48(32-36)53(44-17-9-10-18-45(44)54(46)57)38-27-21-34(22-28-38)50(56)59-40-13-5-2-6-14-40/h1-32,51,54H
InChIKeyOOZNWLZHSUKJIB-UHFFFAOYSA-N
XLogP11.45
TPSA98.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.85
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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[2-[3-[2-(N-phenylanilino)anilino]phenyl]phenyl] benzoate
CID 67506702
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(N,2-diaminoanilino) 4-[4-[4-[4-(5-methoxypentoxy)phenyl]phenyl]piperazin-1-yl]benzoate
CID 141960846
[4-(10-oxido-10H-phenazin-10-ium-5-yl)phenyl] benzoate
CID 163630748
[4-(10H-phenazin-5-yl)phenyl] benzoate
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CID 2963845
3-nitro-N-[3-(2-oxochromen-3-yl)phenyl]-4-piperidin-1-ylbenzamide
CID 3957477
methyl 3-({[4-(2-oxo-2H-chromen-3-yl)phenyl]carbonyl}amino)-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate
CID 16469851

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate?
The IUPAC name of phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate (CID 163844556) is phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate.
What is the SMILES notation for phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate?
The canonical SMILES for phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate is O=C(Oc1ccccc1)c1ccc(N2c3ccccc3Nc3ccc(-c4ccc5c(c4)N(c4ccc(C(=O)Oc6ccccc6)cc4)c4ccccc4[NH+]5[O-])cc32)cc1.
What is the InChIKey of phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate?
The InChIKey is OOZNWLZHSUKJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4O5/c55-49(58-39-11-3-1-4-12-39)33-19-25-37(26-20-33)52-43-16-8-7-15-41(43)51-42-29-23-35(31-47(42)52)36-24-30-46-48(32-36)53(44-17-9-10-18-45(44)54(46)57)38-27-21-34(22-28-38)50(56)59-40-13-5-2-6-14-40/h1-32,51,54H.
What are the key properties of phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate?
phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate has a molecular weight of 770.85 g/mol, XLogP of 11.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[3-[5-oxido-10-(4-phenoxycarbonylphenyl)-5H-phenazin-5-ium-2-yl]-10H-phenazin-5-yl]benzoate is sourced from PubChem (CID 163844556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).