[(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

C22H6F6N6 — CID 58012959

About [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide

[(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (PubChem CID 58012959) has the molecular formula C22H6F6N6 and a molecular weight of 468.32 g/mol. Its IUPAC name is [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.

Molecular Properties

• Compound Name: [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
• PubChem CID: 58012959
• Molecular Formula: C22H6F6N6
• Molecular Weight: 468.32 g/mol
• Exact Mass: 468.06
• IUPAC Name: [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide
• SMILES: [C-]#[N+]/N=c1\c2cc(C(F)(F)F)ccc2c2nc3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3nc12
• InChI: InChI=1S/C22H6F6N6/c1-30-34-18-14-7-10(22(26,27)28)3-5-12(14)17-20(18)33-16-11-4-2-9(21(23,24)25)6-13(11)15(31-8-29)19(16)32-17/h2-7H/b31-15+,34-18+
• InChIKey: JCLQAUSTOZBWLJ-PXYMRCCASA-N
• XLogP: 5.12
• TPSA: 78.65 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.32
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

The IUPAC name of [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide (CID 58012959) is [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide.

What is the SMILES notation for [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

The canonical SMILES for [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(C(F)(F)F)ccc2c2nc3/c(=N/C#N)c4cc(C(F)(F)F)ccc4c3nc12.

What is the InChIKey of [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

The InChIKey is JCLQAUSTOZBWLJ-PXYMRCCASA-N. The full InChI is InChI=1S/C22H6F6N6/c1-30-34-18-14-7-10(22(26,27)28)3-5-12(14)17-20(18)33-16-11-4-2-9(21(23,24)25)6-13(11)15(31-8-29)19(16)32-17/h2-7H/b31-15+,34-18+.

What are the key properties of [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide?

[(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide has a molecular weight of 468.32 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(20E)-20-isocyanoimino-7,17-bis(trifluoromethyl)-2,12-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-10-ylidene]cyanamide is sourced from PubChem (CID 58012959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).