2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

C47H51N9O2 — CID 102502096

IUPAC2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Nc1nc(Nc2ccc(C)cc2C)nc(Nc2ccc(C)cc2C)n1
InChIInChI=1S/C47H51N9O2/c1-9-54(10-2)33-19-21-37-41(27-33)58-42-28-34(55(11-3)12-4)20-22-38(42)47(37)36-16-14-13-15-35(36)43(57)56(47)53-46-51-44(48-39-23-17-29(5)25-31(39)7)50-45(52-46)49-40-24-18-30(6)26-32(40)8/h13-28H,9-12H2,1-8H3,(H3,48,49,50,51,52,53)
InChIKeyLHKWLVCWQDTOER-UHFFFAOYSA-N
MW773.99 g/mol
LogP10.17
Rot. Bonds12

About 2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 102502096) has the molecular formula C47H51N9O2 and a molecular weight of 773.99 g/mol. Its IUPAC name is 2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID102502096
Molecular FormulaC47H51N9O2
Molecular Weight773.99 g/mol
Exact Mass773.42
IUPAC Name2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Nc1nc(Nc2ccc(C)cc2C)nc(Nc2ccc(C)cc2C)n1
InChIInChI=1S/C47H51N9O2/c1-9-54(10-2)33-19-21-37-41(27-33)58-42-28-34(55(11-3)12-4)20-22-38(42)47(37)36-16-14-13-15-35(36)43(57)56(47)53-46-51-44(48-39-23-17-29(5)25-31(39)7)50-45(52-46)49-40-24-18-30(6)26-32(40)8/h13-28H,9-12H2,1-8H3,(H3,48,49,50,51,52,53)
InChIKeyLHKWLVCWQDTOER-UHFFFAOYSA-N
XLogP10.17
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.99
LogP ≤ 510.17
H-Bond Donors ≤ 53
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

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3',6'-bis(diethylamino)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]spiro[isoindole-3,9'-xanthene]-1-one
CID 102528182
N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]benzamide
CID 25069362
[3,8-bis(diethylamino)-3'-oxospiro[benzo[b]xanthene-12,1'-isoindole]-2'-yl]urea
CID 78426147
3',6'-bis(diethylamino)-1'-(methylamino)-2-sulfanylspiro[isoindole-3,9'-xanthene]-1-one
CID 146670379
3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide
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3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 42612740
7'-(diethylamino)-1'-(2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139727134
N-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-3-cyclopenta-1,3-dien-1-yl-3-oxopropanamide
CID 102431810
3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
CID 136503971
N'-(diaminomethyl)-3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-carboximidamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 102502096) is 2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1Nc1nc(Nc2ccc(C)cc2C)nc(Nc2ccc(C)cc2C)n1.
What is the InChIKey of 2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is LHKWLVCWQDTOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N9O2/c1-9-54(10-2)33-19-21-37-41(27-33)58-42-28-34(55(11-3)12-4)20-22-38(42)47(37)36-16-14-13-15-35(36)43(57)56(47)53-46-51-44(48-39-23-17-29(5)25-31(39)7)50-45(52-46)49-40-24-18-30(6)26-32(40)8/h13-28H,9-12H2,1-8H3,(H3,48,49,50,51,52,53).
What are the key properties of 2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?
2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 773.99 g/mol, XLogP of 10.17, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(2,4-dimethylanilino)-1,3,5-triazin-2-yl]amino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 102502096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).