bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane)

C144H197F37N30 — CID 161082766

About bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane)

bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane) (PubChem CID 161082766) has the molecular formula C144H197F37N30 and a molecular weight of 3051.30 g/mol. Its IUPAC name is bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane)
• PubChem CID: 161082766
• Molecular Formula: C144H197F37N30
• Molecular Weight: 3051.30 g/mol
• Exact Mass: 3049.57
• IUPAC Name: bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane)
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.Cc1[nH]nc(F)c1F.Cc1[nH]nc(F)c1F.Cc1cc2ccccc2cn1.Cc1cc2ccccc2cn1.Cc1cc2ccccc2cn1.Cc1cc2ccccc2cn1.Cc1cc2ccccc2cn1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1nc(F)c2c(F)c(F)c(F)c(F)c2c1F
• InChI: InChI=1S/C10H3F6N.5C10H9N.2C4H4F2N2.10C4H6N2.9C2H3F3.9C2H6/c1-2-5(11)3-4(10(16)17-2)7(13)9(15)8(14)6(3)12;5*1-8-6-9-4-2-3-5-10(9)7-11-8;2*1-2-3(5)4(6)8-7-2;10*1-4-2-3-5-6-4;9*1-2(3,4)5;9*1-2/h1H3;5*2-7H,1H3;2*1H3,(H,7,8);10*2-3H,1H3,(H,5,6);9*1H3;9*1-2H3
• InChIKey: UGCWWXUTMOVKTQ-UHFFFAOYSA-N
• XLogP: 48.62
• TPSA: 421.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3051.30
LogP ≤ 5	48.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane)?

The IUPAC name of bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane) (CID 161082766) is bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane).

What is the SMILES notation for bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane)?

The canonical SMILES for bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.Cc1[nH]nc(F)c1F.Cc1[nH]nc(F)c1F.Cc1cc2ccccc2cn1.Cc1cc2ccccc2cn1.Cc1cc2ccccc2cn1.Cc1cc2ccccc2cn1.Cc1cc2ccccc2cn1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1ccn[nH]1.Cc1nc(F)c2c(F)c(F)c(F)c(F)c2c1F.

What is the InChIKey of bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane)?

The InChIKey is UGCWWXUTMOVKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F6N.5C10H9N.2C4H4F2N2.10C4H6N2.9C2H3F3.9C2H6/c1-2-5(11)3-4(10(16)17-2)7(13)9(15)8(14)6(3)12;5*1-8-6-9-4-2-3-5-10(9)7-11-8;2*1-2-3(5)4(6)8-7-2;10*1-4-2-3-5-6-4;9*1-2(3,4)5;9*1-2/h1H3;5*2-7H,1H3;2*1H3,(H,7,8);10*2-3H,1H3,(H,5,6);9*1H3;9*1-2H3.

What are the key properties of bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane)?

bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane) has a molecular weight of 3051.30 g/mol, XLogP of 48.62, 0 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3,4-difluoro-5-methyl-1H-pyrazole);ethane;1,4,5,6,7,8-hexafluoro-3-methylisoquinoline;pentakis(3-methylisoquinoline);decakis(5-methyl-1H-pyrazole);nonakis(1,1,1-trifluoroethane) is sourced from PubChem (CID 161082766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).