nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate

C100H120B4F16N8O24 — CID 139190060

About nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate

nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate (PubChem CID 139190060) has the molecular formula C100H120B4F16N8O24 and a molecular weight of 2165.31 g/mol. Its IUPAC name is nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate.

Molecular Properties

• Compound Name: nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate
• PubChem CID: 139190060
• Molecular Formula: C100H120B4F16N8O24
• Molecular Weight: 2165.31 g/mol
• Exact Mass: 2164.85
• IUPAC Name: nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate
• SMILES: C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2cc[n+](CC[n+]3ccc(-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2cc[n+](CC[n+]3ccc(-c4ccccc4)cc3)cc2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/2C24H22N2.2C24H32O8.4CH3NO2.4BF4/c2*1-3-7-21(8-4-1)23-11-15-25(16-12-23)19-20-26-17-13-24(14-18-26)22-9-5-2-6-10-22;2*1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;4*1-2(3)4;4*2-1(3,4)5/h2*1-18H,19-20H2;2*1-8H,9-20H2;4*1H3;;;;/q2*+2;;;;;;;4*-1
• InChIKey: PANONJZOPSXXRN-UHFFFAOYSA-N
• XLogP: 19.33
• TPSA: 335.76 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2165.31
LogP ≤ 5	19.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate?

The IUPAC name of nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate (CID 139190060) is nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate.

What is the SMILES notation for nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate?

The canonical SMILES for nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate is C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.c1ccc(-c2cc[n+](CC[n+]3ccc(-c4ccccc4)cc3)cc2)cc1.c1ccc(-c2cc[n+](CC[n+]3ccc(-c4ccccc4)cc3)cc2)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate?

The InChIKey is PANONJZOPSXXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22N2.2C24H32O8.4CH3NO2.4BF4/c2*1-3-7-21(8-4-1)23-11-15-25(16-12-23)19-20-26-17-13-24(14-18-26)22-9-5-2-6-10-22;2*1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;4*1-2(3)4;4*2-1(3,4)5/h2*1-18H,19-20H2;2*1-8H,9-20H2;4*1H3;;;;/q2*+2;;;;;;;4*-1.

What are the key properties of nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate?

nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate has a molecular weight of 2165.31 g/mol, XLogP of 19.33, 10 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for nitromethane;bis(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene);bis(4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium);tetratetrafluoroborate is sourced from PubChem (CID 139190060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).