bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol)

C87H100F9N15O7 — CID 159441985

About bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol)

bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol) (PubChem CID 159441985) has the molecular formula C87H100F9N15O7 and a molecular weight of 1638.84 g/mol. Its IUPAC name is bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol).

Molecular Properties

• Compound Name: bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol)
• PubChem CID: 159441985
• Molecular Formula: C87H100F9N15O7
• Molecular Weight: 1638.84 g/mol
• Exact Mass: 1637.78
• IUPAC Name: bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol)
• SMILES: CC1(C)CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1.OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC1CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1.OC1CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1
• InChI: InChI=1S/C19H24FN3O.2C17H18F3N3O.2C17H20FN3O2/c1-19(2)7-5-12(6-8-19)16(24)9-14-18-13(3-4-17(20)22-18)15-10-21-11-23(14)15;2*18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10;2*18-16-6-5-12-14-8-19-9-21(14)13(17(12)20-16)7-15(23)10-1-3-11(22)4-2-10/h3-4,10-12,14,16,24H,5-9H2,1-2H3;2*1-2,8-10,12,14,24H,3-7H2;2*5-6,8-11,13,15,22-23H,1-4,7H2
• InChIKey: LSHBOOQHGXIPOL-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 295.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1638.84
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol)?

The IUPAC name of bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol) (CID 159441985) is bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol).

What is the SMILES notation for bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol)?

The canonical SMILES for bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol) is CC1(C)CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1.OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC1CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1.OC1CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1.

What is the InChIKey of bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol)?

The InChIKey is LSHBOOQHGXIPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O.2C17H18F3N3O.2C17H20FN3O2/c1-19(2)7-5-12(6-8-19)16(24)9-14-18-13(3-4-17(20)22-18)15-10-21-11-23(14)15;2*18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10;2*18-16-6-5-12-14-8-19-9-21(14)13(17(12)20-16)7-15(23)10-1-3-11(22)4-2-10/h3-4,10-12,14,16,24H,5-9H2,1-2H3;2*1-2,8-10,12,14,24H,3-7H2;2*5-6,8-11,13,15,22-23H,1-4,7H2.

What are the key properties of bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol)?

bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol) has a molecular weight of 1638.84 g/mol, XLogP of 15.66, 15 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol);1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol) is sourced from PubChem (CID 159441985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).