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erythrosine alumane

erythrosine alumane

CAS: 12227-78-0

Formula: C20H11AlI4O5

SMILES: [AlH3].OC1=C(I)C2=C(C=C1I)C1(OC(=O)C3=C1C=CC=C3)C1=CC(I)=C(O)C(I)=C1O2

IUPAC: 3',6'-dihydroxy-2',4',5',7'-tetraiodo-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one alumane

InChI: InChI=1S/C20H8I4O5.Al.3H/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;;;;/h1-6,25-26H;;;;

Composition: C (27.74%), H (1.28%), Al (3.12%), I (58.62%), O (9.24%)

Molar Mass: 865.902

Atom Count: 41

Heavy Atom Count: 30

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 0
Exact Mass 865.66007
Formal Charge 0
FSP3 0.05
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 2
InChIKey QPTRXBNYJGHONW-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 144.67
Topological Polar Surface Area 75.99
Polarizability 55.94
Ring Count 5
Rotatable Bond Count 0

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