2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

C40H18N4O5S3 — CID 164759180

About 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (PubChem CID 164759180) has the molecular formula C40H18N4O5S3 and a molecular weight of 730.81 g/mol. Its IUPAC name is 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
• PubChem CID: 164759180
• Molecular Formula: C40H18N4O5S3
• Molecular Weight: 730.81 g/mol
• Exact Mass: 730.04
• IUPAC Name: 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
• SMILES: [C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3sc4c(c3s1)OC1(CCCCC1)c1cc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)sc1-4)C2=O
• InChI: InChI=1S/C40H18N4O5S3/c1-43-29-14-24-25(15-30(29)44-2)35(48)27(34(24)47)11-21-13-31-38(51-21)36-39(52-31)37-28(40(49-36)6-4-3-5-7-40)12-20(50-37)10-26-32(45)22-8-18(16-41)19(17-42)9-23(22)33(26)46/h8-15H,3-7H2
• InChIKey: JLBWQZILVRHYSU-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 133.81 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.81
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The IUPAC name of 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (CID 164759180) is 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.

What is the SMILES notation for 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The canonical SMILES for 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is [C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3sc4c(c3s1)OC1(CCCCC1)c1cc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)sc1-4)C2=O.

What is the InChIKey of 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

The InChIKey is JLBWQZILVRHYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18N4O5S3/c1-43-29-14-24-25(15-30(29)44-2)35(48)27(34(24)47)11-21-13-31-38(51-21)36-39(52-31)37-28(40(49-36)6-4-3-5-7-40)12-20(50-37)10-26-32(45)22-8-18(16-41)19(17-42)9-23(22)33(26)46/h8-15H,3-7H2.

What are the key properties of 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?

2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile has a molecular weight of 730.81 g/mol, XLogP of 10.01, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[12-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[8-oxa-3,11,15-trithiatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),2(6),4,10(14),12-pentaene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is sourced from PubChem (CID 164759180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).