bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

C87H101Cl2F6N15O2 — CID 158344850

About bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (PubChem CID 158344850) has the molecular formula C87H101Cl2F6N15O2 and a molecular weight of 1573.76 g/mol. Its IUPAC name is bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.

Molecular Properties

• Compound Name: bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
• PubChem CID: 158344850
• Molecular Formula: C87H101Cl2F6N15O2
• Molecular Weight: 1573.76 g/mol
• Exact Mass: 1571.75
• IUPAC Name: bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
• SMILES: CC1(C)CCC(CCC2c3ncccc3-c3cncn32)CC1.FC1(F)CCC(CCC2c3ncccc3-c3cncn32)CC1.OC(CC1c2nc(Cl)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(Cl)ccc2-c2cncn21)C1CCC(F)(F)CC1.c1cnc2c(c1)-c1cncn1C2CCC1CCCCC1
• InChI: InChI=1S/C19H25N3.2C17H18ClF2N3O.C17H19F2N3.C17H21N3/c1-19(2)9-7-14(8-10-19)5-6-16-18-15(4-3-11-21-18)17-12-20-13-22(16)17;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;18-17(19)7-5-12(6-8-17)3-4-14-16-13(2-1-9-21-16)15-10-20-11-22(14)15;1-2-5-13(6-3-1)8-9-15-17-14(7-4-10-19-17)16-11-18-12-20(15)16/h3-4,11-14,16H,5-10H2,1-2H3;2*1-2,8-10,12,14,24H,3-7H2;1-2,9-12,14H,3-8H2;4,7,10-13,15H,1-3,5-6,8-9H2
• InChIKey: GRPIJENMXRYZSH-UHFFFAOYSA-N
• XLogP: 21.66
• TPSA: 194.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.76
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (CID 158344850) is bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.

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

The canonical SMILES for bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is CC1(C)CCC(CCC2c3ncccc3-c3cncn32)CC1.FC1(F)CCC(CCC2c3ncccc3-c3cncn32)CC1.OC(CC1c2nc(Cl)ccc2-c2cncn21)C1CCC(F)(F)CC1.OC(CC1c2nc(Cl)ccc2-c2cncn21)C1CCC(F)(F)CC1.c1cnc2c(c1)-c1cncn1C2CCC1CCCCC1.

What is the InChIKey of bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?

The InChIKey is GRPIJENMXRYZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3.2C17H18ClF2N3O.C17H19F2N3.C17H21N3/c1-19(2)9-7-14(8-10-19)5-6-16-18-15(4-3-11-21-18)17-12-20-13-22(16)17;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;18-17(19)7-5-12(6-8-17)3-4-14-16-13(2-1-9-21-16)15-10-20-11-22(14)15;1-2-5-13(6-3-1)8-9-15-17-14(7-4-10-19-17)16-11-18-12-20(15)16/h3-4,11-14,16H,5-10H2,1-2H3;2*1-2,8-10,12,14,24H,3-7H2;1-2,9-12,14H,3-8H2;4,7,10-13,15H,1-3,5-6,8-9H2.

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

bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene has a molecular weight of 1573.76 g/mol, XLogP of 21.66, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(10-chloro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol);7-(2-cyclohexylethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-difluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene;7-[2-(4,4-dimethylcyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is sourced from PubChem (CID 158344850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).