2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate

C53H54Br4N2O6 — CID 157098048

IUPAC2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate
SMILESC.C.CCN(CC)c1cc2c(cc1Br)C(c1ccccc1C(=O)OC)c1cc(Br)c(C)cc1O2.CCN(CC)c1cc2c(cc1Br)C1(OC(=O)c3ccccc31)c1cc(Br)c(C)cc1O2
InChIInChI=1S/C26H25Br2NO3.C25H21Br2NO3.2CH4/c1-5-29(6-2)22-14-24-19(13-21(22)28)25(16-9-7-8-10-17(16)26(30)31-4)18-12-20(27)15(3)11-23(18)32-24;1-4-28(5-2)21-13-23-18(12-20(21)27)25(16-9-7-6-8-15(16)24(29)31-25)17-11-19(26)14(3)10-22(17)30-23;;/h7-14,25H,5-6H2,1-4H3;6-13H,4-5H2,1-3H3;2*1H4
InChIKeyAFLABTGRQAFXPD-UHFFFAOYSA-N
MW1134.64 g/mol
LogP15.65
Rot. Bonds8

About 2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate

2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate (PubChem CID 157098048) has the molecular formula C53H54Br4N2O6 and a molecular weight of 1134.64 g/mol. Its IUPAC name is 2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Name2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate
PubChem CID157098048
Molecular FormulaC53H54Br4N2O6
Molecular Weight1134.64 g/mol
Exact Mass1130.07
IUPAC Name2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate
SMILESC.C.CCN(CC)c1cc2c(cc1Br)C(c1ccccc1C(=O)OC)c1cc(Br)c(C)cc1O2.CCN(CC)c1cc2c(cc1Br)C1(OC(=O)c3ccccc31)c1cc(Br)c(C)cc1O2
InChIInChI=1S/C26H25Br2NO3.C25H21Br2NO3.2CH4/c1-5-29(6-2)22-14-24-19(13-21(22)28)25(16-9-7-8-10-17(16)26(30)31-4)18-12-20(27)15(3)11-23(18)32-24;1-4-28(5-2)21-13-23-18(12-20(21)27)25(16-9-7-6-8-15(16)24(29)31-25)17-11-19(26)14(3)10-22(17)30-23;;/h7-14,25H,5-6H2,1-4H3;6-13H,4-5H2,1-3H3;2*1H4
InChIKeyAFLABTGRQAFXPD-UHFFFAOYSA-N
XLogP15.65
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.64
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate?
The IUPAC name of 2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate (CID 157098048) is 2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate.
What is the SMILES notation for 2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate?
The canonical SMILES for 2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate is C.C.CCN(CC)c1cc2c(cc1Br)C(c1ccccc1C(=O)OC)c1cc(Br)c(C)cc1O2.CCN(CC)c1cc2c(cc1Br)C1(OC(=O)c3ccccc31)c1cc(Br)c(C)cc1O2.
What is the InChIKey of 2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate?
The InChIKey is AFLABTGRQAFXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Br2NO3.C25H21Br2NO3.2CH4/c1-5-29(6-2)22-14-24-19(13-21(22)28)25(16-9-7-8-10-17(16)26(30)31-4)18-12-20(27)15(3)11-23(18)32-24;1-4-28(5-2)21-13-23-18(12-20(21)27)25(16-9-7-6-8-15(16)24(29)31-25)17-11-19(26)14(3)10-22(17)30-23;;/h7-14,25H,5-6H2,1-4H3;6-13H,4-5H2,1-3H3;2*1H4.
What are the key properties of 2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate?
2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate has a molecular weight of 1134.64 g/mol, XLogP of 15.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;methane;methyl 2-[2,7-dibromo-3-(diethylamino)-6-methyl-9H-xanthen-9-yl]benzoate is sourced from PubChem (CID 157098048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).