7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene

C42H24F14N4O4 — CID 139196236

About 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene

7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene (PubChem CID 139196236) has the molecular formula C42H24F14N4O4 and a molecular weight of 914.65 g/mol. Its IUPAC name is 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene.

Molecular Properties

• Compound Name: 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene
• PubChem CID: 139196236
• Molecular Formula: C42H24F14N4O4
• Molecular Weight: 914.65 g/mol
• Exact Mass: 914.16
• IUPAC Name: 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene
• SMILES: Cc1ccccc1.Cc1ccccc1.N#Cc1c2cc3c(=O)n(CC(F)(F)C(F)(F)C(F)(F)F)c(=O)c3cc2c(C#N)c2cc3c(=O)n(CC(F)(F)C(F)(F)C(F)(F)F)c(=O)c3cc12
• InChI: InChI=1S/C28H8F14N4O4.2C7H8/c29-23(30,25(33,34)27(37,38)39)7-45-19(47)13-1-9-10(2-14(13)20(45)48)18(6-44)12-4-16-15(3-11(12)17(9)5-43)21(49)46(22(16)50)8-24(31,32)26(35,36)28(40,41)42;2*1-7-5-3-2-4-6-7/h1-4H,7-8H2;2*2-6H,1H3
• InChIKey: QNEJXPBOOFQZBR-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 125.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.65
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene?

The IUPAC name of 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene (CID 139196236) is 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene.

What is the SMILES notation for 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene?

The canonical SMILES for 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene is Cc1ccccc1.Cc1ccccc1.N#Cc1c2cc3c(=O)n(CC(F)(F)C(F)(F)C(F)(F)F)c(=O)c3cc2c(C#N)c2cc3c(=O)n(CC(F)(F)C(F)(F)C(F)(F)F)c(=O)c3cc12.

What is the InChIKey of 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene?

The InChIKey is QNEJXPBOOFQZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8F14N4O4.2C7H8/c29-23(30,25(33,34)27(37,38)39)7-45-19(47)13-1-9-10(2-14(13)20(45)48)18(6-44)12-4-16-15(3-11(12)17(9)5-43)21(49)46(22(16)50)8-24(31,32)26(35,36)28(40,41)42;2*1-7-5-3-2-4-6-7/h1-4H,7-8H2;2*2-6H,1H3.

What are the key properties of 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene?

7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene has a molecular weight of 914.65 g/mol, XLogP of 9.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,17-bis(2,2,3,3,4,4,4-heptafluorobutyl)-6,8,16,18-tetraoxo-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-2,12-dicarbonitrile;toluene is sourced from PubChem (CID 139196236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).