11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile

C59H31F6N3 — CID 167115282

About 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile

11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile (PubChem CID 167115282) has the molecular formula C59H31F6N3 and a molecular weight of 895.91 g/mol. Its IUPAC name is 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile.

Molecular Properties

• Compound Name: 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile
• PubChem CID: 167115282
• Molecular Formula: C59H31F6N3
• Molecular Weight: 895.91 g/mol
• Exact Mass: 895.24
• IUPAC Name: 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc(-c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc3c4c5c(ncc4n2c13)C(F)(F)C(F)(F)C5(F)F
• InChI: InChI=1S/C59H31F6N3/c60-57(61)54-52-44-27-35(47-41(32-16-6-2-7-17-32)24-34(31-14-4-1-5-15-31)25-42(47)33-18-8-3-9-19-33)26-43-51-45(68(55(43)44)46(52)30-67-56(54)58(62,63)59(57,64)65)28-36(29-66)48-49-37-20-10-12-22-39(37)50(53(48)51)40-23-13-11-21-38(40)49/h1-28,30,49-50H
• InChIKey: ZFLPKAKNIQLMMN-UHFFFAOYSA-N
• XLogP: 15.59
• TPSA: 41.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.91
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile?

The IUPAC name of 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile (CID 167115282) is 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile.

What is the SMILES notation for 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile?

The canonical SMILES for 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1cc(-c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)cc3c4c5c(ncc4n2c13)C(F)(F)C(F)(F)C5(F)F.

What is the InChIKey of 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile?

The InChIKey is ZFLPKAKNIQLMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H31F6N3/c60-57(61)54-52-44-27-35(47-41(32-16-6-2-7-17-32)24-34(31-14-4-1-5-15-31)25-42(47)33-18-8-3-9-19-33)26-43-51-45(68(55(43)44)46(52)30-67-56(54)58(62,63)59(57,64)65)28-36(29-66)48-49-37-20-10-12-22-39(37)50(53(48)51)40-23-13-11-21-38(40)49/h1-28,30,49-50H.

What are the key properties of 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile?

11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile has a molecular weight of 895.91 g/mol, XLogP of 15.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11,12,12,13,13-hexafluoro-6-(2,4,6-triphenylphenyl)-15,18-diazadecacyclo[21.6.6.14,8.02,22.03,19.09,17.010,14.024,29.030,35.018,36]hexatriaconta-2(22),3(19),4(36),5,7,9,14,16,20,24,26,28,30,32,34-pentadecaene-21-carbonitrile is sourced from PubChem (CID 167115282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).