2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one

C85H64ClN3O6 — CID 158811798

IUPAC2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1.Cc1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1C.Cc1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C29H23NO2.C28H20ClNO2.C28H21NO2/c1-18-12-14-23-26(16-18)32-27-17-19(2)13-15-24(27)29(23)22-10-6-5-9-21(22)28(31)30(29)25-11-7-4-8-20(25)3;1-17-11-13-21-25(15-17)32-26-16-18(2)12-14-22(26)28(21)20-8-4-3-7-19(20)27(31)30(28)24-10-6-5-9-23(24)29;1-18-12-14-23-25(16-18)31-26-17-19(2)13-15-24(26)28(23)22-11-7-6-10-21(22)27(30)29(28)20-8-4-3-5-9-20/h4-17H,1-3H3;3-16H,1-2H3;3-17H,1-2H3
InChIKeyIUUBNPQBKMIZGG-UHFFFAOYSA-N
MW1258.91 g/mol
LogP20.05
Rot. Bonds3

About 2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one

2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 158811798) has the molecular formula C85H64ClN3O6 and a molecular weight of 1258.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one
PubChem CID158811798
Molecular FormulaC85H64ClN3O6
Molecular Weight1258.91 g/mol
Exact Mass1257.45
IUPAC Name2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1.Cc1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1C.Cc1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C29H23NO2.C28H20ClNO2.C28H21NO2/c1-18-12-14-23-26(16-18)32-27-17-19(2)13-15-24(27)29(23)22-10-6-5-9-21(22)28(31)30(29)25-11-7-4-8-20(25)3;1-17-11-13-21-25(15-17)32-26-16-18(2)12-14-22(26)28(21)20-8-4-3-7-19(20)27(31)30(28)24-10-6-5-9-23(24)29;1-18-12-14-23-25(16-18)31-26-17-19(2)13-15-24(26)28(23)22-11-7-6-10-21(22)27(30)29(28)20-8-4-3-5-9-20/h4-17H,1-3H3;3-16H,1-2H3;3-17H,1-2H3
InChIKeyIUUBNPQBKMIZGG-UHFFFAOYSA-N
XLogP20.05
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.91
LogP ≤ 520.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one (CID 158811798) is 2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one is Cc1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1.Cc1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1C.Cc1ccc2c(c1)Oc1cc(C)ccc1C21c2ccccc2C(=O)N1c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is IUUBNPQBKMIZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO2.C28H20ClNO2.C28H21NO2/c1-18-12-14-23-26(16-18)32-27-17-19(2)13-15-24(27)29(23)22-10-6-5-9-21(22)28(31)30(29)25-11-7-4-8-20(25)3;1-17-11-13-21-25(15-17)32-26-16-18(2)12-14-22(26)28(21)20-8-4-3-7-19(20)27(31)30(28)24-10-6-5-9-23(24)29;1-18-12-14-23-25(16-18)31-26-17-19(2)13-15-24(26)28(23)22-11-7-6-10-21(22)27(30)29(28)20-8-4-3-5-9-20/h4-17H,1-3H3;3-16H,1-2H3;3-17H,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one?
2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 1258.91 g/mol, XLogP of 20.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3',6'-dimethylspiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-(2-methylphenyl)spiro[isoindole-3,9'-xanthene]-1-one;3',6'-dimethyl-2-phenylspiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 158811798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).