7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid

C25H22O5 — CID 143250816

IUPAC7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid
SMILESCc1c(C)c2c(O)c(C)c3c(C=O)c(C=O)c(C)c4c(C)c(C(=O)O)c(c1C)c2c43
InChIInChI=1S/C25H22O5/c1-9-10(2)19-21(25(29)30)13(5)17-12(4)15(7-26)16(8-27)18-14(6)24(28)20(11(9)3)23(19)22(17)18/h7-8,28H,1-6H3,(H,29,30)
InChIKeyVMSPNCOGUVBXIA-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.46
Rot. Bonds3

About 7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid

7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid (PubChem CID 143250816) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid.

Molecular Properties

Compound Name7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid
PubChem CID143250816
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid
SMILESCc1c(C)c2c(O)c(C)c3c(C=O)c(C=O)c(C)c4c(C)c(C(=O)O)c(c1C)c2c43
InChIInChI=1S/C25H22O5/c1-9-10(2)19-21(25(29)30)13(5)17-12(4)15(7-26)16(8-27)18-14(6)24(28)20(11(9)3)23(19)22(17)18/h7-8,28H,1-6H3,(H,29,30)
InChIKeyVMSPNCOGUVBXIA-UHFFFAOYSA-N
XLogP5.46
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 86112736
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4,6-dihydroxy-2,5-dimethylbenzene-1,3-dicarboxylic acid
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2,3,4,5,6,7,8-heptamethylnaphthalene-1-carbaldehyde;(1,3,4,5,6,7,8-heptamethylnaphthalen-2-yl)methanol;bis((2,3,4,5,6-pentamethylphenyl)methanol)
CID 91486771
1,3,4,5,6,7,8,9,10-nonamethylanthracen-2-ol
CID 129267856
4-formyl-3,5-dimethylphthalic acid
CID 121217143
2,3,4,5-tetrafluoro-6-formylbenzoic acid
CID 89331543
2,3,4,5-tetrabromo-6-formylbenzoic acid
CID 54303767
1,2,3,4,5,6,7,8-octamethylphenanthrene-9,10-diol
CID 160643679
2-amino-3-hydroxy-4,5,6-trimethylbenzaldehyde
CID 58512865
2,3,4-triformyl-6-methylbenzoic acid
CID 87124233
2-hydroxy-3,6-dimethoxy-4,5-dimethylbenzaldehyde
CID 10798490

Frequently Asked Questions

What is the IUPAC name of 7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid?
The IUPAC name of 7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid (CID 143250816) is 7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid.
What is the SMILES notation for 7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid?
The canonical SMILES for 7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid is Cc1c(C)c2c(O)c(C)c3c(C=O)c(C=O)c(C)c4c(C)c(C(=O)O)c(c1C)c2c43.
What is the InChIKey of 7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid?
The InChIKey is VMSPNCOGUVBXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c1-9-10(2)19-21(25(29)30)13(5)17-12(4)15(7-26)16(8-27)18-14(6)24(28)20(11(9)3)23(19)22(17)18/h7-8,28H,1-6H3,(H,29,30).
What are the key properties of 7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid?
7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid has a molecular weight of 402.45 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diformyl-10-hydroxy-1,2,3,5,6,9-hexamethylpyrene-4-carboxylic acid is sourced from PubChem (CID 143250816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).