1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid

C27H18N2O5S — CID 56944243

IUPAC1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc3c(c2)Cc2ccccc2-3)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H18N2O5S/c28-25-22(35(32,33)34)13-21(23-24(25)27(31)20-8-4-3-7-19(20)26(23)30)29-16-9-10-18-15(12-16)11-14-5-1-2-6-17(14)18/h1-10,12-13,29H,11,28H2,(H,32,33,34)
InChIKeyFXZGPALTSNKXQE-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.61
Rot. Bonds3

About 1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 56944243) has the molecular formula C27H18N2O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID56944243
Molecular FormulaC27H18N2O5S
Molecular Weight482.52 g/mol
Exact Mass482.09
IUPAC Name1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESNc1c(S(=O)(=O)O)cc(Nc2ccc3c(c2)Cc2ccccc2-3)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H18N2O5S/c28-25-22(35(32,33)34)13-21(23-24(25)27(31)20-8-4-3-7-19(20)26(23)30)29-16-9-10-18-15(12-16)11-14-5-1-2-6-17(14)18/h1-10,12-13,29H,11,28H2,(H,32,33,34)
InChIKeyFXZGPALTSNKXQE-UHFFFAOYSA-N
XLogP4.61
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid (CID 56944243) is 1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc3c(c2)Cc2ccccc2-3)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is FXZGPALTSNKXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O5S/c28-25-22(35(32,33)34)13-21(23-24(25)27(31)20-8-4-3-7-19(20)26(23)30)29-16-9-10-18-15(12-16)11-14-5-1-2-6-17(14)18/h1-10,12-13,29H,11,28H2,(H,32,33,34).
What are the key properties of 1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 482.52 g/mol, XLogP of 4.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(9H-fluoren-2-ylamino)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 56944243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).