potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate

C27H16Cl4KNO4 — CID 156842411

IUPACpotassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate
SMILESCN(C1=CCCC=C1)c1ccc2c(c1)Oc1cc([O-])ccc1C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[K+]
InChIInChI=1S/C27H17Cl4NO4.K/c1-32(13-5-3-2-4-6-13)14-7-9-16-18(11-14)35-19-12-15(33)8-10-17(19)27(16)21-20(26(34)36-27)22(28)24(30)25(31)23(21)29;/h3,5-12,33H,2,4H2,1H3;/q;+1/p-1
InChIKeyUTEWJFAXQXSUKX-UHFFFAOYSA-M
MW599.34 g/mol
LogP4.62
Rot. Bonds2

About potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate

potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate (PubChem CID 156842411) has the molecular formula C27H16Cl4KNO4 and a molecular weight of 599.34 g/mol. Its IUPAC name is potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate.

Molecular Properties

Compound Namepotassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate
PubChem CID156842411
Molecular FormulaC27H16Cl4KNO4
Molecular Weight599.34 g/mol
Exact Mass596.95
IUPAC Namepotassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate
SMILESCN(C1=CCCC=C1)c1ccc2c(c1)Oc1cc([O-])ccc1C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[K+]
InChIInChI=1S/C27H17Cl4NO4.K/c1-32(13-5-3-2-4-6-13)14-7-9-16-18(11-14)35-19-12-15(33)8-10-17(19)27(16)21-20(26(34)36-27)22(28)24(30)25(31)23(21)29;/h3,5-12,33H,2,4H2,1H3;/q;+1/p-1
InChIKeyUTEWJFAXQXSUKX-UHFFFAOYSA-M
XLogP4.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.34
LogP ≤ 54.62
H-Bond Donors ≤ 50
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'}

Analyze potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate with MolForge

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Related Compounds

disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 15842095
disodium;4-[4,5,6,7-tetrachloro-1-(4-oxidophenyl)-3-oxo-2-benzofuran-1-yl]phenolate
CID 71586754
sodium 4,5,6,7-tetrachloro-2',4',5',7'-tetraiodo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 86346652
3-[2,4-bis(diethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 54382194
5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67570326
dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)
CID 71765452
6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid
CID 54255947
dipotassium;hydride;4,5,6,7-tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 173188562
4,5,6,7-tetrachloro-3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 155184558
4,5,6,7-tetrachloro-3-[4-(dimethylamino)phenyl]-3-(1-methylpyrrol-2-yl)-2-benzofuran-1-one
CID 20503690
1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
CID 54206211
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143

Frequently Asked Questions

What is the IUPAC name of potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
The IUPAC name of potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate (CID 156842411) is potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate.
What is the SMILES notation for potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
The canonical SMILES for potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate is CN(C1=CCCC=C1)c1ccc2c(c1)Oc1cc([O-])ccc1C21OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.[K+].
What is the InChIKey of potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
The InChIKey is UTEWJFAXQXSUKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H17Cl4NO4.K/c1-32(13-5-3-2-4-6-13)14-7-9-16-18(11-14)35-19-12-15(33)8-10-17(19)27(16)21-20(26(34)36-27)22(28)24(30)25(31)23(21)29;/h3,5-12,33H,2,4H2,1H3;/q;+1/p-1.
What are the key properties of potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate?
potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate has a molecular weight of 599.34 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4,5,6,7-tetrachloro-6'-[cyclohexa-1,5-dien-1-yl(methyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-olate is sourced from PubChem (CID 156842411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).