2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile

C40H16N8O2S4 — CID 164955625

About 2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile

2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 164955625) has the molecular formula C40H16N8O2S4 and a molecular weight of 768.89 g/mol. Its IUPAC name is 2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 164955625
• Molecular Formula: C40H16N8O2S4
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.03
• IUPAC Name: 2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: Cn1c2cc(N=C3C(=O)c4ccccc4C3=C(C#N)C#N)sc2c2sc3c(sc4c5sc(N=C6C(=O)c7ccccc7C6=C(C#N)C#N)cc5n(C)c43)c21
• InChI: InChI=1S/C40H16N8O2S4/c1-47-23-11-25(45-29-27(17(13-41)14-42)19-7-3-5-9-21(19)33(29)49)51-35(23)37-31(47)39-40(53-37)32-38(54-39)36-24(48(32)2)12-26(52-36)46-30-28(18(15-43)16-44)20-8-4-6-10-22(20)34(30)50/h3-12H,1-2H3
• InChIKey: ZDVUDGVEEWOUNO-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 163.88 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile (CID 164955625) is 2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile is Cn1c2cc(N=C3C(=O)c4ccccc4C3=C(C#N)C#N)sc2c2sc3c(sc4c5sc(N=C6C(=O)c7ccccc7C6=C(C#N)C#N)cc5n(C)c43)c21.

What is the InChIKey of 2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is ZDVUDGVEEWOUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H16N8O2S4/c1-47-23-11-25(45-29-27(17(13-41)14-42)19-7-3-5-9-21(19)33(29)49)51-35(23)37-31(47)39-40(53-37)32-38(54-39)36-24(48(32)2)12-26(52-36)46-30-28(18(15-43)16-44)20-8-4-6-10-22(20)34(30)50/h3-12H,1-2H3.

What are the key properties of 2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile?

2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 768.89 g/mol, XLogP of 9.92, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[16-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-3,13-dimethyl-7,10,17,20-tetrathia-3,13-diazahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 164955625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).