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

C100H121F4N15O10 — CID 158850740

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

tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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 158850740) has the molecular formula C100H121F4N15O10 and a molecular weight of 1769.15 g/mol. Its IUPAC name is tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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: tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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: 158850740
• Molecular Formula: C100H121F4N15O10
• Molecular Weight: 1769.15 g/mol
• Exact Mass: 1767.94
• IUPAC Name: tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCCCC1.OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCCCC1.OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCCCC1
• InChI: InChI=1S/2C20H23F2N3O2.3C20H25N3O2/c2*21-20(22)7-5-12(6-8-20)17(26)9-15-19-14(16-10-23-11-25(15)16)3-4-18(24-19)27-13-1-2-13;3*24-18(13-4-2-1-3-5-13)10-16-20-15(17-11-21-12-23(16)17)8-9-19(22-20)25-14-6-7-14/h2*3-4,10-13,15,17,26H,1-2,5-9H2;3*8-9,11-14,16,18,24H,1-7,10H2
• InChIKey: IZKNYPJRWIEBFA-UHFFFAOYSA-N
• XLogP: 19.09
• TPSA: 300.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1769.15
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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 tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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 158850740) is tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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 tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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 tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCCCC1.OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCCCC1.OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCCCC1.

What is the InChIKey of tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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 IZKNYPJRWIEBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H23F2N3O2.3C20H25N3O2/c2*21-20(22)7-5-12(6-8-20)17(26)9-15-19-14(16-10-23-11-25(15)16)3-4-18(24-19)27-13-1-2-13;3*24-18(13-4-2-1-3-5-13)10-16-20-15(17-11-21-12-23(16)17)8-9-19(22-20)25-14-6-7-14/h2*3-4,10-13,15,17,26H,1-2,5-9H2;3*8-9,11-14,16,18,24H,1-7,10H2.

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

tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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 1769.15 g/mol, XLogP of 19.09, 25 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tris(1-cyclohexyl-2-(10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);bis(2-(10-cyclopropyloxy-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 158850740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).