perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate

C44H52N8O16 — CID 139061855

IUPACperylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate
SMILESNc1cc[nH+]cc1.Nc1cc[nH+]cc1.Nc1cc[nH+]cc1.Nc1cc[nH+]cc1.O.O.O.O.O.O.O.O.O=C([O-])c1ccc2c3ccc(C(=O)[O-])c4c(C(=O)[O-])ccc(c5ccc(C(=O)[O-])c1c25)c43
InChIInChI=1S/C24H12O8.4C5H6N2.8H2O/c25-21(26)13-5-1-9-10-2-6-15(23(29)30)20-16(24(31)32)8-4-12(18(10)20)11-3-7-14(22(27)28)19(13)17(9)11;4*6-5-1-3-7-4-2-5;;;;;;;;/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32);4*1-4H,(H2,6,7);8*1H2
InChIKeyMBHAMZQLZKEKQJ-UHFFFAOYSA-N
MW948.94 g/mol
LogP-7.07
Rot. Bonds4

About perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate

perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate (PubChem CID 139061855) has the molecular formula C44H52N8O16 and a molecular weight of 948.94 g/mol. Its IUPAC name is perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate.

Molecular Properties

Compound Nameperylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate
PubChem CID139061855
Molecular FormulaC44H52N8O16
Molecular Weight948.94 g/mol
Exact Mass948.35
IUPAC Nameperylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate
SMILESNc1cc[nH+]cc1.Nc1cc[nH+]cc1.Nc1cc[nH+]cc1.Nc1cc[nH+]cc1.O.O.O.O.O.O.O.O.O=C([O-])c1ccc2c3ccc(C(=O)[O-])c4c(C(=O)[O-])ccc(c5ccc(C(=O)[O-])c1c25)c43
InChIInChI=1S/C24H12O8.4C5H6N2.8H2O/c25-21(26)13-5-1-9-10-2-6-15(23(29)30)20-16(24(31)32)8-4-12(18(10)20)11-3-7-14(22(27)28)19(13)17(9)11;4*6-5-1-3-7-4-2-5;;;;;;;;/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32);4*1-4H,(H2,6,7);8*1H2
InChIKeyMBHAMZQLZKEKQJ-UHFFFAOYSA-N
XLogP-7.07
TPSA573.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.94
LogP ≤ 5-7.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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Related Compounds

Octakis(anthracene-9-carboxylate);tetrakis(nickel(2+));tetrakis(pyridine)
CID 139044756
5-(3,5-Dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139051405
2,2'-Bipyridinium salt of benzene-1,2,4,5-tetracarboxylic acid
CID 139055226
4,4'-Bipyridinium bis(2,4,5-tricarboxylbenzoate)
CID 139059747
4-Aminopyridinium 2-(anthracen-9-yl)-3-oxo-3H-inden-1-olate monohydrate
CID 139061095
Benzene-1,2,4,5-tetracarboxylic acid-4,4'-bipyridyl (1/2)
CID 139063403
Bis(2,4'-bipyridin-1'-ium) 2,5-dicarboxybenzene-1,4-carboxylate benzene-1,2,4,5-tetracarboxylic acid
CID 139068048
Bis[bis(4-aminopyridine-kappaN^1^)silver(I)] terephthalate decahydrate
CID 139068723
[Fe(m-O2CArTol)4(4-tBuC5H4N)2]
CID 139120564
Copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate
CID 139126193
L2Fe(2Pic)2
CID 139134342
bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
CID 139144606

Frequently Asked Questions

What is the IUPAC name of perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate?
The IUPAC name of perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate (CID 139061855) is perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate.
What is the SMILES notation for perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate?
The canonical SMILES for perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate is Nc1cc[nH+]cc1.Nc1cc[nH+]cc1.Nc1cc[nH+]cc1.Nc1cc[nH+]cc1.O.O.O.O.O.O.O.O.O=C([O-])c1ccc2c3ccc(C(=O)[O-])c4c(C(=O)[O-])ccc(c5ccc(C(=O)[O-])c1c25)c43.
What is the InChIKey of perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate?
The InChIKey is MBHAMZQLZKEKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O8.4C5H6N2.8H2O/c25-21(26)13-5-1-9-10-2-6-15(23(29)30)20-16(24(31)32)8-4-12(18(10)20)11-3-7-14(22(27)28)19(13)17(9)11;4*6-5-1-3-7-4-2-5;;;;;;;;/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32);4*1-4H,(H2,6,7);8*1H2.
What are the key properties of perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate?
perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate has a molecular weight of 948.94 g/mol, XLogP of -7.07, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for perylene-3,4,9,10-tetracarboxylate;tetrakis(pyridin-1-ium-4-amine);octahydrate is sourced from PubChem (CID 139061855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).