1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol)

C116H140F6N18O6 — CID 160827395

About 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol)

1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol) (PubChem CID 160827395) has the molecular formula C116H140F6N18O6 and a molecular weight of 1996.50 g/mol. Its IUPAC name is 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol).

Molecular Properties

• Compound Name: 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol)
• PubChem CID: 160827395
• Molecular Formula: C116H140F6N18O6
• Molecular Weight: 1996.50 g/mol
• Exact Mass: 1995.11
• IUPAC Name: 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol)
• SMILES: OC(CC1CCCCC1)CC1c2ncccc2-c2cncn21.OC(CC1CCCCC1)CC1c2ncccc2-c2cncn21.OC(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCCCC1
• InChI: InChI=1S/3C20H23F2N3O.C20H25N3O.2C18H23N3O/c3*21-20(22)7-5-13(6-8-20)18(26)9-16-19-14(17-10-23-11-25(16)17)3-4-15(24-19)12-1-2-12;24-19(14-4-2-1-3-5-14)10-17-20-15(18-11-21-12-23(17)18)8-9-16(22-20)13-6-7-13;2*22-14(9-13-5-2-1-3-6-13)10-16-18-15(7-4-8-20-18)17-11-19-12-21(16)17/h3*3-4,10-13,16,18,26H,1-2,5-9H2;8-9,11-14,17,19,24H,1-7,10H2;2*4,7-8,11-14,16,22H,1-3,5-6,9-10H2
• InChIKey: SGJAVSALBRSMLZ-UHFFFAOYSA-N
• XLogP: 24.10
• TPSA: 305.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1996.50
LogP ≤ 5	24.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol)?

The IUPAC name of 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol) (CID 160827395) is 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol).

What is the SMILES notation for 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol)?

The canonical SMILES for 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol) is OC(CC1CCCCC1)CC1c2ncccc2-c2cncn21.OC(CC1CCCCC1)CC1c2ncccc2-c2cncn21.OC(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCCCC1.

What is the InChIKey of 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol)?

The InChIKey is SGJAVSALBRSMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H23F2N3O.C20H25N3O.2C18H23N3O/c3*21-20(22)7-5-13(6-8-20)18(26)9-16-19-14(17-10-23-11-25(16)17)3-4-15(24-19)12-1-2-12;24-19(14-4-2-1-3-5-14)10-17-20-15(18-11-21-12-23(17)18)8-9-16(22-20)13-6-7-13;2*22-14(9-13-5-2-1-3-6-13)10-16-18-15(7-4-8-20-18)17-11-19-12-21(16)17/h3*3-4,10-13,16,18,26H,1-2,5-9H2;8-9,11-14,17,19,24H,1-7,10H2;2*4,7-8,11-14,16,22H,1-3,5-6,9-10H2.

What are the key properties of 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol)?

1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol) has a molecular weight of 1996.50 g/mol, XLogP of 24.10, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol) is sourced from PubChem (CID 160827395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).