bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate

C56H42N4O5 — CID 139061095

IUPACbis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate
SMILESNc1cc[nH+]cc1.Nc1cc[nH+]cc1.O.O=C1C(c2c3ccccc3cc3ccccc23)=C([O-])c2ccccc21.O=C1C(c2c3ccccc3cc3ccccc23)=C([O-])c2ccccc21
InChIInChI=1S/2C23H14O2.2C5H6N2.H2O/c2*24-22-18-11-5-6-12-19(18)23(25)21(22)20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20;2*6-5-1-3-7-4-2-5;/h2*1-13,24H;2*1-4H,(H2,6,7);1H2
InChIKeyYXWRVULLVGEYID-UHFFFAOYSA-N
MW850.98 g/mol
LogP8.18
Rot. Bonds2

About bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate

bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate (PubChem CID 139061095) has the molecular formula C56H42N4O5 and a molecular weight of 850.98 g/mol. Its IUPAC name is bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate.

Molecular Properties

Compound Namebis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate
PubChem CID139061095
Molecular FormulaC56H42N4O5
Molecular Weight850.98 g/mol
Exact Mass850.32
IUPAC Namebis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate
SMILESNc1cc[nH+]cc1.Nc1cc[nH+]cc1.O.O=C1C(c2c3ccccc3cc3ccccc23)=C([O-])c2ccccc21.O=C1C(c2c3ccccc3cc3ccccc23)=C([O-])c2ccccc21
InChIInChI=1S/2C23H14O2.2C5H6N2.H2O/c2*24-22-18-11-5-6-12-19(18)23(25)21(22)20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20;2*6-5-1-3-7-4-2-5;/h2*1-13,24H;2*1-4H,(H2,6,7);1H2
InChIKeyYXWRVULLVGEYID-UHFFFAOYSA-N
XLogP8.18
TPSA192.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.98
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Tetrakis(4-aminopyridinium) perylene-3,4,9,10-tetracarboxylate octahydrate
CID 139061855
4,4'-(Ethene-1,2-diyl)dipyridinium bis[4-(2-carboxybenzoyl)benzoate]]
CID 139078033
4-(Naphthalene-2-carboxamido)pyridin-1-ium thiocyanate-N-(pyridin-4-yl)naphthalene-2-carboxamide (1/1)
CID 139084765
3-(4-Tert-butyl-2,6-dimethylphenyl)-1-[3-(4-tert-butyl-2,6-dimethylphenyl)-2-carboxynaphthalen-1-yl]naphthalene-2-carboxylate;bis(dichloromethane);4-pyrrolidin-1-ylpyridin-1-ium
CID 139091945
bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
CID 139144606
bis(3,5-dicarboxybenzoate);pyrene;bis((2E,6E)-2-(pyridin-1-ium-4-ylmethylidene)-6-(pyridin-4-ylmethylidene)cyclohexan-1-one)
CID 139147009
benzene-1,3,5-tricarboxylic acid;(2E,6E)-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one;triphenylene
CID 139147011
Dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate
CID 139147298
bis(4-(4-carboxylatophenyl)benzoate);cobalt(2+);bis(N-pyridin-1-ium-4-ylpyridin-4-amine);dihydrate
CID 139194515
Lawsone-ethylenebipyridine
CID 139200785
Bis(anthracene-9-carboxylate);bis(pyridin-1-ium-4-amine);bis(1,3,5-trinitrobenzene);dihydrate
CID 168338659
1,2-bis(C-oxidocarbonimidoyl)perylene-3,4-dicarboxylate;tetrakis(pyridin-1-ium)
CID 142705580

Frequently Asked Questions

What is the IUPAC name of bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate?
The IUPAC name of bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate (CID 139061095) is bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate.
What is the SMILES notation for bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate?
The canonical SMILES for bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate is Nc1cc[nH+]cc1.Nc1cc[nH+]cc1.O.O=C1C(c2c3ccccc3cc3ccccc23)=C([O-])c2ccccc21.O=C1C(c2c3ccccc3cc3ccccc23)=C([O-])c2ccccc21.
What is the InChIKey of bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate?
The InChIKey is YXWRVULLVGEYID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H14O2.2C5H6N2.H2O/c2*24-22-18-11-5-6-12-19(18)23(25)21(22)20-16-9-3-1-7-14(16)13-15-8-2-4-10-17(15)20;2*6-5-1-3-7-4-2-5;/h2*1-13,24H;2*1-4H,(H2,6,7);1H2.
What are the key properties of bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate?
bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate has a molecular weight of 850.98 g/mol, XLogP of 8.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-anthracen-9-yl-3-oxoinden-1-olate);bis(pyridin-1-ium-4-amine);hydrate is sourced from PubChem (CID 139061095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).