perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid

C44H22O16 — CID 162083064

IUPACperylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c2c(C(=O)O)ccc3c4cccc5cccc(c(c1C(=O)O)c23)c54.O=C(O)c1c(C(=O)O)c2ccc3cccc4cc(C(=O)O)c(c1C(=O)O)c2c34
InChIInChI=1S/C24H12O8.C20H10O8/c25-21(26)13-8-7-11-10-5-1-3-9-4-2-6-12(14(9)10)16-15(11)17(13)19(23(29)30)20(24(31)32)18(16)22(27)28;21-17(22)10-6-8-3-1-2-7-4-5-9-12(11(7)8)13(10)15(19(25)26)16(20(27)28)14(9)18(23)24/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-6H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyZCPAJDFAPZLYCO-UHFFFAOYSA-N
MW806.64 g/mol
LogP7.91
Rot. Bonds8

About perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid

perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid (PubChem CID 162083064) has the molecular formula C44H22O16 and a molecular weight of 806.64 g/mol. Its IUPAC name is perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid.

Molecular Properties

Compound Nameperylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid
PubChem CID162083064
Molecular FormulaC44H22O16
Molecular Weight806.64 g/mol
Exact Mass806.09
IUPAC Nameperylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c2c(C(=O)O)ccc3c4cccc5cccc(c(c1C(=O)O)c23)c54.O=C(O)c1c(C(=O)O)c2ccc3cccc4cc(C(=O)O)c(c1C(=O)O)c2c34
InChIInChI=1S/C24H12O8.C20H10O8/c25-21(26)13-8-7-11-10-5-1-3-9-4-2-6-12(14(9)10)16-15(11)17(13)19(23(29)30)20(24(31)32)18(16)22(27)28;21-17(22)10-6-8-3-1-2-7-4-5-9-12(11(7)8)13(10)15(19(25)26)16(20(27)28)14(9)18(23)24/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-6H,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyZCPAJDFAPZLYCO-UHFFFAOYSA-N
XLogP7.91
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.64
LogP ≤ 57.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

carbamoylurea;pyrene-1,2,3,4-tetracarboxylic acid
CID 174823483
CID 175900805
CID 175900805
heptacyclo[16.8.0.02,11.03,8.04,25.012,17.021,26]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene-5,6,16,19-tetracarboxylic acid
CID 159720700
octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
CID 101396201
1-(hydrazinecarbonyl)perylene-2-carboxylic acid
CID 87405110
pyrene-1,2,6,7-tetracarboxylic acid
CID 19093279
perylene-1,2-dicarboxylate
CID 22639636
1-carbamoyl-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylcarbamoyl]perylene-3,4-dicarboxylic acid
CID 148921096
anthracene-1,9-dicarboxylic acid
CID 13155838
hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14(24),15,17,19,21-dodecaene-17-carboxylic acid
CID 87600866
5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid
CID 154265752
benzo[a]anthracene-1,2-dicarboxylic acid
CID 174918266

Frequently Asked Questions

What is the IUPAC name of perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid?
The IUPAC name of perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid (CID 162083064) is perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid.
What is the SMILES notation for perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid?
The canonical SMILES for perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid is O=C(O)c1c(C(=O)O)c2c(C(=O)O)ccc3c4cccc5cccc(c(c1C(=O)O)c23)c54.O=C(O)c1c(C(=O)O)c2ccc3cccc4cc(C(=O)O)c(c1C(=O)O)c2c34.
What is the InChIKey of perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid?
The InChIKey is ZCPAJDFAPZLYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12O8.C20H10O8/c25-21(26)13-8-7-11-10-5-1-3-9-4-2-6-12(14(9)10)16-15(11)17(13)19(23(29)30)20(24(31)32)18(16)22(27)28;21-17(22)10-6-8-3-1-2-7-4-5-9-12(11(7)8)13(10)15(19(25)26)16(20(27)28)14(9)18(23)24/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32);1-6H,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid?
perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid has a molecular weight of 806.64 g/mol, XLogP of 7.91, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for perylene-1,2,3,4-tetracarboxylic acid;pyrene-1,2,3,4-tetracarboxylic acid is sourced from PubChem (CID 162083064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).