(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile

C44H16F6N8 — CID 58013021

About (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile (PubChem CID 58013021) has the molecular formula C44H16F6N8 and a molecular weight of 770.66 g/mol. Its IUPAC name is (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 58013021
• Molecular Formula: C44H16F6N8
• Molecular Weight: 770.66 g/mol
• Exact Mass: 770.14
• IUPAC Name: (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3cc4nc5c(nc4cc3nc21)-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1/C5=C(/C#N)[N+]#[C-]
• InChI: InChI=1S/C44H16F6N8/c1-53-35(19-51)37-29-15-23(21-3-9-25(10-4-21)43(45,46)47)7-13-27(29)39-41(37)57-33-17-32-34(18-31(33)55-39)58-42-38(36(20-52)54-2)30-16-24(8-14-28(30)40(42)56-32)22-5-11-26(12-6-22)44(48,49)50/h3-18H/b37-35-,38-36+
• InChIKey: VUBLVZUTUYSBGK-LYERXDRPSA-N
• XLogP: 11.31
• TPSA: 107.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.66
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile (CID 58013021) is (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2nc3cc4nc5c(nc4cc3nc21)-c1ccc(-c2ccc(C(F)(F)F)cc2)cc1/C5=C(/C#N)[N+]#[C-].

What is the InChIKey of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile?

The InChIKey is VUBLVZUTUYSBGK-LYERXDRPSA-N. The full InChI is InChI=1S/C44H16F6N8/c1-53-35(19-51)37-29-15-23(21-3-9-25(10-4-21)43(45,46)47)7-13-27(29)39-41(37)57-33-17-32-34(18-31(33)55-39)58-42-38(36(20-52)54-2)30-16-24(8-14-28(30)40(42)56-32)22-5-11-26(12-6-22)44(48,49)50/h3-18H/b37-35-,38-36+.

What are the key properties of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile has a molecular weight of 770.66 g/mol, XLogP of 11.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-bis[4-(trifluoromethyl)phenyl]-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58013021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).