5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid

C38H36F5NO5S — CID 121316547

IUPAC5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESO=C1NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)cc3cc(C45CC6CC(CC(C6)C4)C5)cc1c23.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H35NO2.C6HF5O3S/c34-29-26-9-24(31-11-17-1-18(12-31)3-19(2-17)13-31)7-23-8-25(10-27(28(23)26)30(35)33-29)32-14-20-4-21(15-32)6-22(5-20)16-32;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h7-10,17-22H,1-6,11-16H2,(H,33,34,35);(H,12,13,14)
InChIKeyHGMLJRPQIARQOV-UHFFFAOYSA-N
MW713.77 g/mol
LogP8.29
Rot. Bonds3

About 5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid

5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid (PubChem CID 121316547) has the molecular formula C38H36F5NO5S and a molecular weight of 713.77 g/mol. Its IUPAC name is 5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid.

Molecular Properties

Compound Name5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid
PubChem CID121316547
Molecular FormulaC38H36F5NO5S
Molecular Weight713.77 g/mol
Exact Mass713.22
IUPAC Name5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESO=C1NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)cc3cc(C45CC6CC(CC(C6)C4)C5)cc1c23.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H35NO2.C6HF5O3S/c34-29-26-9-24(31-11-17-1-18(12-31)3-19(2-17)13-31)7-23-8-25(10-27(28(23)26)30(35)33-29)32-14-20-4-21(15-32)6-22(5-20)16-32;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h7-10,17-22H,1-6,11-16H2,(H,33,34,35);(H,12,13,14)
InChIKeyHGMLJRPQIARQOV-UHFFFAOYSA-N
XLogP8.29
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.77
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The IUPAC name of 5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid (CID 121316547) is 5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid.
What is the SMILES notation for 5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The canonical SMILES for 5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid is O=C1NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)cc3cc(C45CC6CC(CC(C6)C4)C5)cc1c23.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The InChIKey is HGMLJRPQIARQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO2.C6HF5O3S/c34-29-26-9-24(31-11-17-1-18(12-31)3-19(2-17)13-31)7-23-8-25(10-27(28(23)26)30(35)33-29)32-14-20-4-21(15-32)6-22(5-20)16-32;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h7-10,17-22H,1-6,11-16H2,(H,33,34,35);(H,12,13,14).
What are the key properties of 5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid?
5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid has a molecular weight of 713.77 g/mol, XLogP of 8.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(1-adamantyl)benzo[de]isoquinoline-1,3-dione;2,3,4,5,6-pentafluorobenzenesulfonic acid is sourced from PubChem (CID 121316547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).