bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane

C72H116N4O6 — CID 158025143

IUPACbis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccccc21.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/2C24H22N2O3.12C2H6/c2*1-25(2)15-9-11-19-21(13-15)28-22-14-16(26(3)4)10-12-20(22)24(19)18-8-6-5-7-17(18)23(27)29-24;12*1-2/h2*5-14H,1-4H3;12*1-2H3
InChIKeyFGNCXTQTXSSAQN-UHFFFAOYSA-N
MW1133.74 g/mol
LogP21.09
Rot. Bonds4

About bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane

bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane (PubChem CID 158025143) has the molecular formula C72H116N4O6 and a molecular weight of 1133.74 g/mol. Its IUPAC name is bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane.

Molecular Properties

Compound Namebis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
PubChem CID158025143
Molecular FormulaC72H116N4O6
Molecular Weight1133.74 g/mol
Exact Mass1132.89
IUPAC Namebis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccccc21.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/2C24H22N2O3.12C2H6/c2*1-25(2)15-9-11-19-21(13-15)28-22-14-16(26(3)4)10-12-20(22)24(19)18-8-6-5-7-17(18)23(27)29-24;12*1-2/h2*5-14H,1-4H3;12*1-2H3
InChIKeyFGNCXTQTXSSAQN-UHFFFAOYSA-N
XLogP21.09
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.74
LogP ≤ 521.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide
CID 126580660
6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
2'-anilino-6'-(dimethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;carbanide;ethane;yttrium
CID 165104896
3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 134168396
3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 101140245
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870788
6'-[4-(dimethylamino)anilino]-2',3'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14496086
3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 126730967
6'-(N-methylanilino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 20661807
3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2840289
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463

Frequently Asked Questions

What is the IUPAC name of bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane?
The IUPAC name of bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane (CID 158025143) is bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane.
What is the SMILES notation for bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane?
The canonical SMILES for bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccccc21.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane?
The InChIKey is FGNCXTQTXSSAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22N2O3.12C2H6/c2*1-25(2)15-9-11-19-21(13-15)28-22-14-16(26(3)4)10-12-20(22)24(19)18-8-6-5-7-17(18)23(27)29-24;12*1-2/h2*5-14H,1-4H3;12*1-2H3.
What are the key properties of bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane?
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane has a molecular weight of 1133.74 g/mol, XLogP of 21.09, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane is sourced from PubChem (CID 158025143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).