4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one

C20H4Br4ClI3O5 — CID 51037209

IUPAC4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3cc(I)c(O)c(Cl)c3Oc3c2cc(I)c(O)c3I)c2c(Br)c(Br)c(Br)c(Br)c21
InChIInChI=1S/C20H4Br4ClI3O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(26)15(29)13(25)17(3)32-18-4(20)2-6(27)16(30)14(18)28/h1-2,29-30H
InChIKeyOTVCURBZZGYKKC-UHFFFAOYSA-N
MW1060.03 g/mol
LogP9.18
Rot. Bonds

About 4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one

4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 51037209) has the molecular formula C20H4Br4ClI3O5 and a molecular weight of 1060.03 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID51037209
Molecular FormulaC20H4Br4ClI3O5
Molecular Weight1060.03 g/mol
Exact Mass1055.36
IUPAC Name4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3cc(I)c(O)c(Cl)c3Oc3c2cc(I)c(O)c3I)c2c(Br)c(Br)c(Br)c(Br)c21
InChIInChI=1S/C20H4Br4ClI3O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(26)15(29)13(25)17(3)32-18-4(20)2-6(27)16(30)14(18)28/h1-2,29-30H
InChIKeyOTVCURBZZGYKKC-UHFFFAOYSA-N
XLogP9.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.03
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one (CID 51037209) is 4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3cc(I)c(O)c(Cl)c3Oc3c2cc(I)c(O)c3I)c2c(Br)c(Br)c(Br)c(Br)c21.
What is the InChIKey of 4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is OTVCURBZZGYKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H4Br4ClI3O5/c21-9-7-8(10(22)12(24)11(9)23)20(33-19(7)31)3-1-5(26)15(29)13(25)17(3)32-18-4(20)2-6(27)16(30)14(18)28/h1-2,29-30H.
What are the key properties of 4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one?
4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 1060.03 g/mol, XLogP of 9.18, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 51037209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).