isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline

C68H49F3N8O4S — CID 159288010

About isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline

isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline (PubChem CID 159288010) has the molecular formula C68H49F3N8O4S and a molecular weight of 1131.25 g/mol. Its IUPAC name is isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline.

Molecular Properties

• Compound Name: isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline
• PubChem CID: 159288010
• Molecular Formula: C68H49F3N8O4S
• Molecular Weight: 1131.25 g/mol
• Exact Mass: 1130.35
• IUPAC Name: isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline
• SMILES: C(=C/c1n[nH]c2ccc(-c3ccc4ccncc4c3)cc12)\c1ccccc1.Cn1nc(/C=C/c2ccccc2)c2cc(-c3ccc4ccncc4c3)ccc21.O=S(=O)(Oc1ccc2ccncc2c1)C(F)(F)F.Oc1ccc2ccncc2c1
• InChI: InChI=1S/C25H19N3.C24H17N3.C10H6F3NO3S.C9H7NO/c1-28-25-12-10-21(20-9-8-19-13-14-26-17-22(19)15-20)16-23(25)24(27-28)11-7-18-5-3-2-4-6-18;1-2-4-17(5-3-1)6-10-23-22-15-20(9-11-24(22)27-26-23)19-8-7-18-12-13-25-16-21(18)14-19;11-10(12,13)18(15,16)17-9-2-1-7-3-4-14-6-8(7)5-9;11-9-2-1-7-3-4-10-6-8(7)5-9/h2-17H,1H3;1-16H,(H,26,27);1-6H;1-6,11H/b11-7+;10-6+
• InChIKey: KZTHENUEJQVBCL-UCHSIPMKSA-N
• XLogP: 16.31
• TPSA: 161.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.25
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline?

The IUPAC name of isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline (CID 159288010) is isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline.

What is the SMILES notation for isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline?

The canonical SMILES for isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline is C(=C/c1n[nH]c2ccc(-c3ccc4ccncc4c3)cc12)\c1ccccc1.Cn1nc(/C=C/c2ccccc2)c2cc(-c3ccc4ccncc4c3)ccc21.O=S(=O)(Oc1ccc2ccncc2c1)C(F)(F)F.Oc1ccc2ccncc2c1.

What is the InChIKey of isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline?

The InChIKey is KZTHENUEJQVBCL-UCHSIPMKSA-N. The full InChI is InChI=1S/C25H19N3.C24H17N3.C10H6F3NO3S.C9H7NO/c1-28-25-12-10-21(20-9-8-19-13-14-26-17-22(19)15-20)16-23(25)24(27-28)11-7-18-5-3-2-4-6-18;1-2-4-17(5-3-1)6-10-23-22-15-20(9-11-24(22)27-26-23)19-8-7-18-12-13-25-16-21(18)14-19;11-10(12,13)18(15,16)17-9-2-1-7-3-4-14-6-8(7)5-9;11-9-2-1-7-3-4-10-6-8(7)5-9/h2-17H,1H3;1-16H,(H,26,27);1-6H;1-6,11H/b11-7+;10-6+;;.

What are the key properties of isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline?

isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline has a molecular weight of 1131.25 g/mol, XLogP of 16.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for isoquinolin-7-ol;isoquinolin-7-yl trifluoromethanesulfonate;7-[1-methyl-3-[(E)-2-phenylethenyl]indazol-5-yl]isoquinoline;7-[3-[(E)-2-phenylethenyl]-1H-indazol-5-yl]isoquinoline is sourced from PubChem (CID 159288010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).