3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C54H34N2O5 — CID 142707090

IUPAC3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCN(c1c(O)cc2c(c1N(C)c1ccc3ccc4cccc5ccc1c3c45)C1(OC(=O)c3ccccc31)c1ccc(O)cc1O2)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C54H34N2O5/c1-55(41-25-19-33-15-13-29-7-5-9-31-17-22-37(41)48(33)46(29)31)51-43(58)28-45-50(54(40-24-21-35(57)27-44(40)60-45)39-12-4-3-11-36(39)53(59)61-54)52(51)56(2)42-26-20-34-16-14-30-8-6-10-32-18-23-38(42)49(34)47(30)32/h3-28,57-58H,1-2H3
InChIKeyYFHDXIVXODOYIH-UHFFFAOYSA-N
MW790.88 g/mol
LogP13.00
Rot. Bonds4

About 3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 142707090) has the molecular formula C54H34N2O5 and a molecular weight of 790.88 g/mol. Its IUPAC name is 3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID142707090
Molecular FormulaC54H34N2O5
Molecular Weight790.88 g/mol
Exact Mass790.25
IUPAC Name3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCN(c1c(O)cc2c(c1N(C)c1ccc3ccc4cccc5ccc1c3c45)C1(OC(=O)c3ccccc31)c1ccc(O)cc1O2)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C54H34N2O5/c1-55(41-25-19-33-15-13-29-7-5-9-31-17-22-37(41)48(33)46(29)31)51-43(58)28-45-50(54(40-24-21-35(57)27-44(40)60-45)39-12-4-3-11-36(39)53(59)61-54)52(51)56(2)42-26-20-34-16-14-30-8-6-10-32-18-23-38(42)49(34)47(30)32/h3-28,57-58H,1-2H3
InChIKeyYFHDXIVXODOYIH-UHFFFAOYSA-N
XLogP13.00
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.88
LogP ≤ 513.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870788
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 14876464
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3',6'-dihydroxy-1'-(hydroxyamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 165403619
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine
CID 134495246

Frequently Asked Questions

What is the IUPAC name of 3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 142707090) is 3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one is CN(c1c(O)cc2c(c1N(C)c1ccc3ccc4cccc5ccc1c3c45)C1(OC(=O)c3ccccc31)c1ccc(O)cc1O2)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is YFHDXIVXODOYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O5/c1-55(41-25-19-33-15-13-29-7-5-9-31-17-22-37(41)48(33)46(29)31)51-43(58)28-45-50(54(40-24-21-35(57)27-44(40)60-45)39-12-4-3-11-36(39)53(59)61-54)52(51)56(2)42-26-20-34-16-14-30-8-6-10-32-18-23-38(42)49(34)47(30)32/h3-28,57-58H,1-2H3.
What are the key properties of 3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 790.88 g/mol, XLogP of 13.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dihydroxy-1',2'-bis[methyl(pyren-1-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 142707090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).