2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile

C35H22N4O3S2 — CID 174006232

About 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile

2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 174006232) has the molecular formula C35H22N4O3S2 and a molecular weight of 610.72 g/mol. Its IUPAC name is 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 174006232
• Molecular Formula: C35H22N4O3S2
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.11
• IUPAC Name: 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1C(=Nc2cc3c(s2)-c2sc(N=C4C(=O)c5ccccc5C4O)cc2C32CCCCC2)C(=O)c2ccccc21
• InChI: InChI=1S/C35H22N4O3S2/c36-16-18(17-37)27-19-8-2-3-9-20(19)30(40)28(27)38-25-14-23-33(43-25)34-24(35(23)12-6-1-7-13-35)15-26(44-34)39-29-31(41)21-10-4-5-11-22(21)32(29)42/h2-5,8-11,14-15,31,41H,1,6-7,12-13H2
• InChIKey: RWUIGLIGUPKJEK-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 126.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile (CID 174006232) is 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile is N#CC(C#N)=C1C(=Nc2cc3c(s2)-c2sc(N=C4C(=O)c5ccccc5C4O)cc2C32CCCCC2)C(=O)c2ccccc21.

What is the InChIKey of 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is RWUIGLIGUPKJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4O3S2/c36-16-18(17-37)27-19-8-2-3-9-20(19)30(40)28(27)38-25-14-23-33(43-25)34-24(35(23)12-6-1-7-13-35)15-26(44-34)39-29-31(41)21-10-4-5-11-22(21)32(29)42/h2-5,8-11,14-15,31,41H,1,6-7,12-13H2.

What are the key properties of 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile?

2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 610.72 g/mol, XLogP of 7.81, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[10-[(1-hydroxy-3-oxo-1H-inden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 174006232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).