2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile

C36H35N5O2 — CID 177419626

IUPAC2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/c1ccccc1C#N
InChIInChI=1S/C36H35N5O2/c1-5-39(6-2)27-17-19-31-33(21-27)43-34-22-28(40(7-3)8-4)18-20-32(34)36(31)30-16-12-11-15-29(30)35(42)41(36)38-24-26-14-10-9-13-25(26)23-37/h9-22,24H,5-8H2,1-4H3/b38-24+
InChIKeyYHVWMYCKECMZOR-RQXXSLPSSA-N
MW569.71 g/mol
LogP7.14
Rot. Bonds8

About 2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile

2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile (PubChem CID 177419626) has the molecular formula C36H35N5O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is 2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile.

Molecular Properties

Compound Name2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile
PubChem CID177419626
Molecular FormulaC36H35N5O2
Molecular Weight569.71 g/mol
Exact Mass569.28
IUPAC Name2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/c1ccccc1C#N
InChIInChI=1S/C36H35N5O2/c1-5-39(6-2)27-17-19-31-33(21-27)43-34-22-28(40(7-3)8-4)18-20-32(34)36(31)30-16-12-11-15-29(30)35(42)41(36)38-24-26-14-10-9-13-25(26)23-37/h9-22,24H,5-8H2,1-4H3/b38-24+
InChIKeyYHVWMYCKECMZOR-RQXXSLPSSA-N
XLogP7.14
TPSA72.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3',6'-bis(diethylamino)-2-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 177476905
3',6'-bis(diethylamino)-2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 139078956
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
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)-pyridin-1-ium-2-ylmethylideneamino]spiro[isoindole-3,9'-xanthene]-1-one
CID 146168928
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'-dihydroxy-2-[(2-hydroxyphenyl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-one;ethane
CID 159045436
3',6'-bis(diethylamino)-2-[(E)-(3-hydroxynaphthalen-2-yl)methylideneamino]spiro[isoindole-3,9'-xanthene]-1-thione
CID 177452374
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile?
The IUPAC name of 2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile (CID 177419626) is 2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile.
What is the SMILES notation for 2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile?
The canonical SMILES for 2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1/N=C/c1ccccc1C#N.
What is the InChIKey of 2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile?
The InChIKey is YHVWMYCKECMZOR-RQXXSLPSSA-N. The full InChI is InChI=1S/C36H35N5O2/c1-5-39(6-2)27-17-19-31-33(21-27)43-34-22-28(40(7-3)8-4)18-20-32(34)36(31)30-16-12-11-15-29(30)35(42)41(36)38-24-26-14-10-9-13-25(26)23-37/h9-22,24H,5-8H2,1-4H3/b38-24+.
What are the key properties of 2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile?
2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile has a molecular weight of 569.71 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]iminomethyl]benzonitrile is sourced from PubChem (CID 177419626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).