tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate

C110H60Br8Cl8I4N2Na4O23 — CID 162267876

IUPACtetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate
SMILESC#C.CCN(CC)C1=CC2Oc3cc(N(CC)CC)ccc3C(c3ccccc3C(=O)O)=C2C=C1.O.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)[c-]c(I)cc12.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H32N2O3.C20H4Br4Cl4O5.C20H8Br4O5.C20H8Cl4O5.C20H7I4O4.C2H2.4Na.H2O/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;21-11-5-9-17(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;21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20;21-8-5-11-15(9-3-1-2-4-10(9)20(26)27)12-7-13(22)17(25)16(24)19(12)28-18(11)14(23)6-8;1-2;;;;;/h9-18,25H,5-8H2,1-4H3,(H,31,32);1-2,29H,(H,31,32);2*1-6,25-26H;1-5,7H,(H,26,27);1-2H;;;;;1H2/q;;;;-1;;4*+1;/p-3
InChIKeyIRNZUDNJUMJBJE-UHFFFAOYSA-K
MW3300.11 g/mol
LogP18.84
Rot. Bonds12

About tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate

tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate (PubChem CID 162267876) has the molecular formula C110H60Br8Cl8I4N2Na4O23 and a molecular weight of 3300.11 g/mol. Its IUPAC name is tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate.

Molecular Properties

Compound Nametetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate
PubChem CID162267876
Molecular FormulaC110H60Br8Cl8I4N2Na4O23
Molecular Weight3300.11 g/mol
Exact Mass3287.03
IUPAC Nametetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate
SMILESC#C.CCN(CC)C1=CC2Oc3cc(N(CC)CC)ccc3C(c3ccccc3C(=O)O)=C2C=C1.O.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)[c-]c(I)cc12.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H32N2O3.C20H4Br4Cl4O5.C20H8Br4O5.C20H8Cl4O5.C20H7I4O4.C2H2.4Na.H2O/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;21-11-5-9-17(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;21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20;21-8-5-11-15(9-3-1-2-4-10(9)20(26)27)12-7-13(22)17(25)16(24)19(12)28-18(11)14(23)6-8;1-2;;;;;/h9-18,25H,5-8H2,1-4H3,(H,31,32);1-2,29H,(H,31,32);2*1-6,25-26H;1-5,7H,(H,26,27);1-2H;;;;;1H2/q;;;;-1;;4*+1;/p-3
InChIKeyIRNZUDNJUMJBJE-UHFFFAOYSA-K
XLogP18.84
TPSA400.23 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003300.11
LogP ≤ 518.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate?
The IUPAC name of tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate (CID 162267876) is tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate.
What is the SMILES notation for tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate?
The canonical SMILES for tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate is C#C.CCN(CC)C1=CC2Oc3cc(N(CC)CC)ccc3C(c3ccccc3C(=O)O)=C2C=C1.O.O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)[c-]c(I)cc12.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.O=C1OC2(c3ccccc31)c1cc(Br)c(O)c(Br)c1Oc1c2cc(Br)c(O)c1Br.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate?
The InChIKey is IRNZUDNJUMJBJE-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H32N2O3.C20H4Br4Cl4O5.C20H8Br4O5.C20H8Cl4O5.C20H7I4O4.C2H2.4Na.H2O/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;21-11-5-9-17(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;21-15-13-14(16(22)18(24)17(15)23)20(29-19(13)27)9-3-1-7(25)5-11(9)28-12-6-8(26)2-4-10(12)20;21-8-5-11-15(9-3-1-2-4-10(9)20(26)27)12-7-13(22)17(25)16(24)19(12)28-18(11)14(23)6-8;1-2;;;;;/h9-18,25H,5-8H2,1-4H3,(H,31,32);1-2,29H,(H,31,32);2*1-6,25-26H;1-5,7H,(H,26,27);1-2H;;;;;1H2/q;;;;-1;;4*+1;/p-3.
What are the key properties of tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate?
tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate has a molecular weight of 3300.11 g/mol, XLogP of 18.84, 12 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;acetylene;2-[3,6-bis(diethylamino)-4aH-xanthen-9-yl]benzoic acid;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate;2-(2,4,5,7-tetraiodo-6-oxo-3H-xanthen-3-id-9-yl)benzoate;hydrate is sourced from PubChem (CID 162267876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).