(2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile

C34H10N8 — CID 158309627

About (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile (PubChem CID 158309627) has the molecular formula C34H10N8 and a molecular weight of 530.51 g/mol. Its IUPAC name is (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 158309627
• Molecular Formula: C34H10N8
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.10
• IUPAC Name: (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1c2cnccc2-c2c1c1c(c3c2/C(=C(/C#N)[N+]#[C-])c2ccccc2-3)/C(=C(\C#N)[N+]#[C-])c2cnccc2-1
• InChI: InChI=1S/C34H10N8/c1-37-23(13-35)25-17-7-5-6-8-18(17)27-31(25)29-20-10-12-42-16-22(20)30(34(39-3)40-4)33(29)28-19-9-11-41-15-21(19)26(32(27)28)24(14-36)38-2/h5-12,15-16H/b25-23-,26-24+
• InChIKey: ZOQWNUHODDRIGV-MJPLYFDISA-N
• XLogP: 7.38
• TPSA: 90.80 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	7.38
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 (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile (CID 158309627) is (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C([N+]#[C-])=C1c2cnccc2-c2c1c1c(c3c2/C(=C(/C#N)[N+]#[C-])c2ccccc2-3)/C(=C(\C#N)[N+]#[C-])c2cnccc2-1.

What is the InChIKey of (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile?

The InChIKey is ZOQWNUHODDRIGV-MJPLYFDISA-N. The full InChI is InChI=1S/C34H10N8/c1-37-23(13-35)25-17-7-5-6-8-18(17)27-31(25)29-20-10-12-42-16-22(20)30(34(39-3)40-4)33(29)28-19-9-11-41-15-21(19)26(32(27)28)24(14-36)38-2/h5-12,15-16H/b25-23-,26-24+.

What are the key properties of (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile has a molecular weight of 530.51 g/mol, XLogP of 7.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(18Z)-18-[cyano(isocyano)methylidene]-9-(diisocyanomethylidene)-6,15-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21,23,25-dodecaen-27-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 158309627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).