3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

C48H42F6N4O3S — CID 102455431

IUPAC3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/C1=CC2=C3C(=C4c5ccccc5OC4(C)C2(C)S1)C(F)(F)C(F)(F)C3(F)F
InChIInChI=1S/C48H42F6N4O3S/c1-7-56(8-2)27-19-21-33-37(23-27)60-38-24-28(57(9-3)10-4)20-22-34(38)45(33)32-17-13-11-15-30(32)42(59)58(45)55-26-29-25-35-40-41(47(51,52)48(53,54)46(40,49)50)39-31-16-12-14-18-36(31)61-43(39,5)44(35,6)62-29/h11-26H,7-10H2,1-6H3/b55-26+
InChIKeyQZSIDWLCBZTEQI-VHPMDJGMSA-N
MW868.94 g/mol
LogP11.44
Rot. Bonds8

About 3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 102455431) has the molecular formula C48H42F6N4O3S and a molecular weight of 868.94 g/mol. Its IUPAC name is 3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID102455431
Molecular FormulaC48H42F6N4O3S
Molecular Weight868.94 g/mol
Exact Mass868.29
IUPAC Name3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/C1=CC2=C3C(=C4c5ccccc5OC4(C)C2(C)S1)C(F)(F)C(F)(F)C3(F)F
InChIInChI=1S/C48H42F6N4O3S/c1-7-56(8-2)27-19-21-33-37(23-27)60-38-24-28(57(9-3)10-4)20-22-34(38)45(33)32-17-13-11-15-30(32)42(59)58(45)55-26-29-25-35-40-41(47(51,52)48(53,54)46(40,49)50)39-31-16-12-14-18-36(31)61-43(39,5)44(35,6)62-29/h11-26H,7-10H2,1-6H3/b55-26+
InChIKeyQZSIDWLCBZTEQI-VHPMDJGMSA-N
XLogP11.44
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.94
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3',6'-bis(diethylamino)-2-[(E)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 146168928
2-[(E)-[4-(N-[4-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]phenyl]anilino)phenyl]methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 177428421
3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177476905
2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile
CID 177419626
3',6'-bis(diethylamino)-2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 139078956
2-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 172953338
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 154592093
(E)-3-[4-[[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]-N-methylanilino]prop-2-enenitrile
CID 178180590
3',6'-bis(diethylamino)-2-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177479558
3'-(diethylamino)-2-[(E)-2-(2-hydroxyphenyl)iminoethylideneamino]-6'-methylspiro[isoindole-3,9'-xanthene]-1-one
CID 136503971
3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 42612740
3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide
CID 146670380

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one (CID 102455431) is 3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/C1=CC2=C3C(=C4c5ccccc5OC4(C)C2(C)S1)C(F)(F)C(F)(F)C3(F)F.
What is the InChIKey of 3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is QZSIDWLCBZTEQI-VHPMDJGMSA-N. The full InChI is InChI=1S/C48H42F6N4O3S/c1-7-56(8-2)27-19-21-33-37(23-27)60-38-24-28(57(9-3)10-4)20-22-34(38)45(33)32-17-13-11-15-30(32)42(59)58(45)55-26-29-25-35-40-41(47(51,52)48(53,54)46(40,49)50)39-31-16-12-14-18-36(31)61-43(39,5)44(35,6)62-29/h11-26H,7-10H2,1-6H3/b55-26+.
What are the key properties of 3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one?
3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 868.94 g/mol, XLogP of 11.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(diethylamino)-2-[(E)-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 102455431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).