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

C34H28N4S2 — CID 164982263

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

(2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 164982263) has the molecular formula C34H28N4S2 and a molecular weight of 556.76 g/mol. Its IUPAC name is (2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 164982263
• Molecular Formula: C34H28N4S2
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.18
• IUPAC Name: (2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C=C(C2=Cc3sc4c5c(sc4c3C2(C)C)C=C(C2=C/C(=C(\C#N)[N+]#[C-])CCC2)C5(C)C)CCC1
• InChI: InChI=1S/C34H28N4S2/c1-33(2)23(19-9-7-11-21(13-19)25(17-35)37-5)15-27-29(33)31-32(39-27)30-28(40-31)16-24(34(30,3)4)20-10-8-12-22(14-20)26(18-36)38-6/h13-16H,7-12H2,1-4H3/b25-21-,26-22+
• InChIKey: JMVKKDNFUMXHQW-KOUJMYIZSA-N
• XLogP: 9.93
• TPSA: 56.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile (CID 164982263) is (2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile.

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

The canonical SMILES for (2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(C2=Cc3sc4c5c(sc4c3C2(C)C)C=C(C2=C/C(=C(\C#N)[N+]#[C-])CCC2)C5(C)C)CCC1.

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

The InChIKey is JMVKKDNFUMXHQW-KOUJMYIZSA-N. The full InChI is InChI=1S/C34H28N4S2/c1-33(2)23(19-9-7-11-21(13-19)25(17-35)37-5)15-27-29(33)31-32(39-27)30-28(40-31)16-24(34(30,3)4)20-10-8-12-22(14-20)26(18-36)38-6/h13-16H,7-12H2,1-4H3/b25-21-,26-22+.

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

(2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 556.76 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[3-[11-[(3Z)-3-[cyano(isocyano)methylidene]cyclohexen-1-yl]-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]cyclohex-2-en-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 164982263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).