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-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol)

C94H115F4N15O10 — CID 157075144

About 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-[4-(hydroxymethyl)cyclohexyl]-2-(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-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol) (PubChem CID 157075144) has the molecular formula C94H115F4N15O10 and a molecular weight of 1691.04 g/mol. Its IUPAC name is 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-[4-(hydroxymethyl)cyclohexyl]-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: 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-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol)
• PubChem CID: 157075144
• Molecular Formula: C94H115F4N15O10
• Molecular Weight: 1691.04 g/mol
• Exact Mass: 1689.89
• IUPAC Name: 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-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol)
• SMILES: OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OCC1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.OCC1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.OCC1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1
• InChI: InChI=1S/2C20H23F2N3O2.3C18H23N3O2/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*22-10-12-3-5-13(6-4-12)17(23)8-15-18-14(2-1-7-20-18)16-9-19-11-21(15)16/h2*3-4,10-13,15,17,26H,1-2,5-9H2;3*1-2,7,9,11-13,15,17,22-23H,3-6,8,10H2
• InChIKey: ACWRNGVSTFPZMC-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 333.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1691.04
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 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-[4-(hydroxymethyl)cyclohexyl]-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 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-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol) (CID 157075144) is 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-[4-(hydroxymethyl)cyclohexyl]-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 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-[4-(hydroxymethyl)cyclohexyl]-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 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-[4-(hydroxymethyl)cyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol) is OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.OCC1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.OCC1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.OCC1CCC(C(O)CC2c3ncccc3-c3cncn32)CC1.

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

The InChIKey is ACWRNGVSTFPZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H23F2N3O2.3C18H23N3O2/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*22-10-12-3-5-13(6-4-12)17(23)8-15-18-14(2-1-7-20-18)16-9-19-11-21(15)16/h2*3-4,10-13,15,17,26H,1-2,5-9H2;3*1-2,7,9,11-13,15,17,22-23H,3-6,8,10H2.

What are the key properties of 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-[4-(hydroxymethyl)cyclohexyl]-2-(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-[4-(hydroxymethyl)cyclohexyl]-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 1691.04 g/mol, XLogP of 15.12, 22 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[4-(hydroxymethyl)cyclohexyl]-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 157075144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).