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

C85H104F4N18O2 — CID 160865099

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

tris(1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine);bis(1-(4,4-difluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol) (PubChem CID 160865099) has the molecular formula C85H104F4N18O2 and a molecular weight of 1485.88 g/mol. Its IUPAC name is tris(1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine);bis(1-(4,4-difluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol).

Molecular Properties

• Compound Name: tris(1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine);bis(1-(4,4-difluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol)
• PubChem CID: 160865099
• Molecular Formula: C85H104F4N18O2
• Molecular Weight: 1485.88 g/mol
• Exact Mass: 1484.85
• IUPAC Name: tris(1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine);bis(1-(4,4-difluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol)
• SMILES: NC(CC1c2ncccc2-c2cncn21)C1CCCCC1.NC(CC1c2ncccc2-c2cncn21)C1CCCCC1.NC(CC1c2ncccc2-c2cncn21)C1CCCCC1.OC(CC1c2ncccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2ncccc2-c2cncn21)C1CCC(F)(F)CC1
• InChI: InChI=1S/2C17H19F2N3O.3C17H22N4/c2*18-17(19)5-3-11(4-6-17)15(23)8-13-16-12(2-1-7-21-16)14-9-20-10-22(13)14;3*18-14(12-5-2-1-3-6-12)9-15-17-13(7-4-8-20-17)16-10-19-11-21(15)16/h2*1-2,7,9-11,13,15,23H,3-6,8H2;3*4,7-8,10-12,14-15H,1-3,5-6,9,18H2
• InChIKey: SKZSXIRTHOSWID-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 272.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.88
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

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

The IUPAC name of tris(1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine);bis(1-(4,4-difluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol) (CID 160865099) is tris(1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine);bis(1-(4,4-difluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol).

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

The canonical SMILES for tris(1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine);bis(1-(4,4-difluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol) is NC(CC1c2ncccc2-c2cncn21)C1CCCCC1.NC(CC1c2ncccc2-c2cncn21)C1CCCCC1.NC(CC1c2ncccc2-c2cncn21)C1CCCCC1.OC(CC1c2ncccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2ncccc2-c2cncn21)C1CCC(F)(F)CC1.

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

The InChIKey is SKZSXIRTHOSWID-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19F2N3O.3C17H22N4/c2*18-17(19)5-3-11(4-6-17)15(23)8-13-16-12(2-1-7-21-16)14-9-20-10-22(13)14;3*18-14(12-5-2-1-3-6-12)9-15-17-13(7-4-8-20-17)16-10-19-11-21(15)16/h2*1-2,7,9-11,13,15,23H,3-6,8H2;3*4,7-8,10-12,14-15H,1-3,5-6,9,18H2.

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

tris(1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine);bis(1-(4,4-difluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol) has a molecular weight of 1485.88 g/mol, XLogP of 16.29, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine);bis(1-(4,4-difluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol) is sourced from PubChem (CID 160865099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).