2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid

C42H22O8 — CID 118460700

IUPAC2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid
SMILESO=C(O)c1cc(C(=O)c2ccc3ccc4c(O)ccc5ccc2c3c54)c(C(=O)O)cc1C(=O)c1ccc2ccc3c(O)ccc4ccc1c2c43
InChIInChI=1S/C42H22O8/c43-33-15-7-21-1-9-23-25(11-3-19-5-13-27(33)37(21)35(19)23)39(45)29-17-32(42(49)50)30(18-31(29)41(47)48)40(46)26-12-4-20-6-14-28-34(44)16-8-22-2-10-24(26)36(20)38(22)28/h1-18,43-44H,(H,47,48)(H,49,50)
InChIKeySUKDKAVRNYJHGM-UHFFFAOYSA-N
MW654.63 g/mol
LogP8.75
Rot. Bonds6

About 2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid

2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid (PubChem CID 118460700) has the molecular formula C42H22O8 and a molecular weight of 654.63 g/mol. Its IUPAC name is 2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid.

Molecular Properties

Compound Name2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid
PubChem CID118460700
Molecular FormulaC42H22O8
Molecular Weight654.63 g/mol
Exact Mass654.13
IUPAC Name2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid
SMILESO=C(O)c1cc(C(=O)c2ccc3ccc4c(O)ccc5ccc2c3c54)c(C(=O)O)cc1C(=O)c1ccc2ccc3c(O)ccc4ccc1c2c43
InChIInChI=1S/C42H22O8/c43-33-15-7-21-1-9-23-25(11-3-19-5-13-27(33)37(21)35(19)23)39(45)29-17-32(42(49)50)30(18-31(29)41(47)48)40(46)26-12-4-20-6-14-28-34(44)16-8-22-2-10-24(26)36(20)38(22)28/h1-18,43-44H,(H,47,48)(H,49,50)
InChIKeySUKDKAVRNYJHGM-UHFFFAOYSA-N
XLogP8.75
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.63
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid?
The IUPAC name of 2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid (CID 118460700) is 2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid.
What is the SMILES notation for 2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid?
The canonical SMILES for 2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid is O=C(O)c1cc(C(=O)c2ccc3ccc4c(O)ccc5ccc2c3c54)c(C(=O)O)cc1C(=O)c1ccc2ccc3c(O)ccc4ccc1c2c43.
What is the InChIKey of 2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid?
The InChIKey is SUKDKAVRNYJHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22O8/c43-33-15-7-21-1-9-23-25(11-3-19-5-13-27(33)37(21)35(19)23)39(45)29-17-32(42(49)50)30(18-31(29)41(47)48)40(46)26-12-4-20-6-14-28-34(44)16-8-22-2-10-24(26)36(20)38(22)28/h1-18,43-44H,(H,47,48)(H,49,50).
What are the key properties of 2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid?
2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid has a molecular weight of 654.63 g/mol, XLogP of 8.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(6-hydroxypyrene-1-carbonyl)terephthalic acid is sourced from PubChem (CID 118460700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).