bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol

C114H125Cl5F8N16O4 — CID 157296258

About bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol

bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol (PubChem CID 157296258) has the molecular formula C114H125Cl5F8N16O4 and a molecular weight of 2112.61 g/mol. Its IUPAC name is bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol.

Molecular Properties

• Compound Name: bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol
• PubChem CID: 157296258
• Molecular Formula: C114H125Cl5F8N16O4
• Molecular Weight: 2112.61 g/mol
• Exact Mass: 2108.84
• IUPAC Name: bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol
• SMILES: FC1(CCC2c3c(Cl)cccc3-c3cncn32)CCC2(CC1)CC2.FC1(CCC2c3c(Cl)cccc3-c3cncn32)CCC2(CC1)CC2.NC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OC(CC1c2ncccc2-c2cncn21)C1(F)CCC(F)(F)CC1
• InChI: InChI=1S/2C20H22ClFN2.3C19H21ClFN3O.C17H18F3N3O/c2*21-15-3-1-2-14-17-12-23-13-24(17)16(18(14)15)4-5-20(22)10-8-19(6-7-19)9-11-20;3*20-14-3-1-2-13-16-10-23-11-24(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(22)25;18-16(3-5-17(19,20)6-4-16)14(24)8-12-15-11(2-1-7-22-15)13-9-21-10-23(12)13/h2*1-3,12-13,16H,4-11H2;3*1-3,10-12,15H,4-9H2,(H2,22,25);1-2,7,9-10,12,14,24H,3-6,8H2
• InChIKey: BBJNJCVTPVHGGT-UHFFFAOYSA-N
• XLogP: 28.23
• TPSA: 269.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2112.61
LogP ≤ 5	28.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol?

The IUPAC name of bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol (CID 157296258) is bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol.

What is the SMILES notation for bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol?

The canonical SMILES for bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol is FC1(CCC2c3c(Cl)cccc3-c3cncn32)CCC2(CC1)CC2.FC1(CCC2c3c(Cl)cccc3-c3cncn32)CCC2(CC1)CC2.NC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.NC(=O)C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.OC(CC1c2ncccc2-c2cncn21)C1(F)CCC(F)(F)CC1.

What is the InChIKey of bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol?

The InChIKey is BBJNJCVTPVHGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H22ClFN2.3C19H21ClFN3O.C17H18F3N3O/c2*21-15-3-1-2-14-17-12-23-13-24(17)16(18(14)15)4-5-20(22)10-8-19(6-7-19)9-11-20;3*20-14-3-1-2-13-16-10-23-11-24(16)15(17(13)14)6-9-19(21)7-4-12(5-8-19)18(22)25;18-16(3-5-17(19,20)6-4-16)14(24)8-12-15-11(2-1-7-22-15)13-9-21-10-23(12)13/h2*1-3,12-13,16H,4-11H2;3*1-3,10-12,15H,4-9H2,(H2,22,25);1-2,7,9-10,12,14,24H,3-6,8H2.

What are the key properties of bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol?

bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol has a molecular weight of 2112.61 g/mol, XLogP of 28.23, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-chloro-5-[2-(6-fluorospiro[2.5]octan-6-yl)ethyl]-5H-imidazo[5,1-a]isoindole);tris(4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexane-1-carboxamide);2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(1,4,4-trifluorocyclohexyl)ethanol is sourced from PubChem (CID 157296258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).