(26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide

C26H6F4N8 — CID 87431344

About (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide

(26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide (PubChem CID 87431344) has the molecular formula C26H6F4N8 and a molecular weight of 506.38 g/mol. Its IUPAC name is (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide.

Molecular Properties

• Compound Name: (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide
• PubChem CID: 87431344
• Molecular Formula: C26H6F4N8
• Molecular Weight: 506.38 g/mol
• Exact Mass: 506.07
• IUPAC Name: (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide
• SMILES: N#C/N=c1\c2cc(F)ccc2c2nc3c(F)c4nc5/c(=N/C#N)c6cc(F)ccc6c5nc4c(F)c3nc12
• InChI: InChI=1S/C26H6F4N8/c27-9-1-3-11-13(5-9)17(33-7-31)25-19(11)35-21-15(29)24-22(16(30)23(21)37-25)36-20-12-4-2-10(28)6-14(12)18(34-8-32)26(20)38-24/h1-6H/b33-17+,34-18+
• InChIKey: HAVLVJUQLUWJBB-WMFSDKRHSA-N
• XLogP: 4.38
• TPSA: 123.86 Ų
• H-Bond Acceptors: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.38
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide?

The IUPAC name of (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide (CID 87431344) is (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide.

What is the SMILES notation for (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide?

The canonical SMILES for (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide is N#C/N=c1\c2cc(F)ccc2c2nc3c(F)c4nc5/c(=N/C#N)c6cc(F)ccc6c5nc4c(F)c3nc12.

What is the InChIKey of (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide?

The InChIKey is HAVLVJUQLUWJBB-WMFSDKRHSA-N. The full InChI is InChI=1S/C26H6F4N8/c27-9-1-3-11-13(5-9)17(33-7-31)25-19(11)35-21-15(29)24-22(16(30)23(21)37-25)36-20-12-4-2-10(28)6-14(12)18(34-8-32)26(20)38-24/h1-6H/b33-17+,34-18+.

What are the key properties of (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide?

(26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide has a molecular weight of 506.38 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (26-cyanoimino-2,9,16,23-tetrafluoro-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3,5(13),6(11),7,9,14,16,18,20(25),21,23,27-tridecaen-12-ylidene)cyanamide is sourced from PubChem (CID 87431344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).