5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol)

C100H119F5N20O4 — CID 159436966

About 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol)

5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol) (PubChem CID 159436966) has the molecular formula C100H119F5N20O4 and a molecular weight of 1760.18 g/mol. Its IUPAC name is 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol).

Molecular Properties

• Compound Name: 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol)
• PubChem CID: 159436966
• Molecular Formula: C100H119F5N20O4
• Molecular Weight: 1760.18 g/mol
• Exact Mass: 1758.96
• IUPAC Name: 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol)
• SMILES: FC(F)(CC1c2ccccc2-c2cncn21)C1CCCCC1.Fc1cccc2c1C(CC(F)(F)C1CCCCC1)n1cncc1-2.OC(CC1c2ncncc2-c2cncn21)C1CCCCC1.OC(CC1c2ncncc2-c2cncn21)C1CCCCC1.OC(CC1c2ncncc2-c2cncn21)C1CCCCC1.OC(CC1c2ncncc2-c2cncn21)C1CCCCC1
• InChI: InChI=1S/C18H19F3N2.C18H20F2N2.4C16H20N4O/c19-14-8-4-7-13-16-10-22-11-23(16)15(17(13)14)9-18(20,21)12-5-2-1-3-6-12;19-18(20,13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-21-12-22(16)17;4*21-15(11-4-2-1-3-5-11)6-13-16-12(7-17-9-19-16)14-8-18-10-20(13)14/h4,7-8,10-12,15H,1-3,5-6,9H2;4-5,8-9,11-13,16H,1-3,6-7,10H2;4*7-11,13,15,21H,1-6H2
• InChIKey: LRRUCRBXSJMTOR-UHFFFAOYSA-N
• XLogP: 20.55
• TPSA: 290.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1760.18
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol)?

The IUPAC name of 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol) (CID 159436966) is 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol).

What is the SMILES notation for 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol)?

The canonical SMILES for 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol) is FC(F)(CC1c2ccccc2-c2cncn21)C1CCCCC1.Fc1cccc2c1C(CC(F)(F)C1CCCCC1)n1cncc1-2.OC(CC1c2ncncc2-c2cncn21)C1CCCCC1.OC(CC1c2ncncc2-c2cncn21)C1CCCCC1.OC(CC1c2ncncc2-c2cncn21)C1CCCCC1.OC(CC1c2ncncc2-c2cncn21)C1CCCCC1.

What is the InChIKey of 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol)?

The InChIKey is LRRUCRBXSJMTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2.C18H20F2N2.4C16H20N4O/c19-14-8-4-7-13-16-10-22-11-23(16)15(17(13)14)9-18(20,21)12-5-2-1-3-6-12;19-18(20,13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-21-12-22(16)17;4*21-15(11-4-2-1-3-5-11)6-13-16-12(7-17-9-19-16)14-8-18-10-20(13)14/h4,7-8,10-12,15H,1-3,5-6,9H2;4-5,8-9,11-13,16H,1-3,6-7,10H2;4*7-11,13,15,21H,1-6H2.

What are the key properties of 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol)?

5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol) has a molecular weight of 1760.18 g/mol, XLogP of 20.55, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclohexyl-2,2-difluoroethyl)-6-fluoro-5H-imidazo[5,1-a]isoindole;5-(2-cyclohexyl-2,2-difluoroethyl)-5H-imidazo[5,1-a]isoindole;tetrakis(1-cyclohexyl-2-(4,6,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol) is sourced from PubChem (CID 159436966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).