(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C40H22N6O2S2 — CID 164975882

About (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 164975882) has the molecular formula C40H22N6O2S2 and a molecular weight of 682.79 g/mol. Its IUPAC name is (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 164975882
• Molecular Formula: C40H22N6O2S2
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.12
• IUPAC Name: (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)C(/N=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])=C2)C(=O)c2ccccc21
• InChI: InChI=1S/C40H22N6O2S2/c1-39(2)23-15-27(45-33-29(24(17-41)43-5)19-11-7-9-13-21(19)35(33)47)40(3,4)31(23)38-32(39)37-26(49-38)16-28(50-37)46-34-30(25(18-42)44-6)20-12-8-10-14-22(20)36(34)48/h7-16H,1-4H3/b29-24+,30-25?,45-33-,46-34?
• InChIKey: WBLSYABDXRXXRV-JEVMUQSBSA-N
• XLogP: 9.55
• TPSA: 115.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 164975882) is (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c(c3s2)C(C)(C)C2=C4C(C)(C)C(/N=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])=C2)C(=O)c2ccccc21.

What is the InChIKey of (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is WBLSYABDXRXXRV-JEVMUQSBSA-N. The full InChI is InChI=1S/C40H22N6O2S2/c1-39(2)23-15-27(45-33-29(24(17-41)43-5)19-11-7-9-13-21(19)35(33)47)40(3,4)31(23)38-32(39)37-26(49-38)16-28(50-37)46-34-30(25(18-42)44-6)20-12-8-10-14-22(20)36(34)48/h7-16H,1-4H3/b29-24+,30-25?,45-33-,46-34?.

What are the key properties of (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 682.79 g/mol, XLogP of 9.55, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[[4-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10,14,14-tetramethyl-3,7-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 164975882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).