nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate

C56H62B2F8N6O12 — CID 139190059

About nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate

nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate (PubChem CID 139190059) has the molecular formula C56H62B2F8N6O12 and a molecular weight of 1184.75 g/mol. Its IUPAC name is nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate.

Molecular Properties

• Compound Name: nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate
• PubChem CID: 139190059
• Molecular Formula: C56H62B2F8N6O12
• Molecular Weight: 1184.75 g/mol
• Exact Mass: 1184.45
• IUPAC Name: nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate
• SMILES: C[N+](=O)[O-].C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.c1cc(-c2cc[n+](CC[n+]3ccc(-c4ccncc4)cc3)cc2)ccn1.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3
• InChI: InChI=1S/C32H36O8.C22H20N4.2CH3NO2.2BF4/c1-2-6-26-22-30-29(21-25(26)5-1)37-17-13-33-9-10-35-15-19-39-31-23-27-7-3-4-8-28(27)24-32(31)40-20-16-36-12-11-34-14-18-38-30;1-9-23-10-2-19(1)21-5-13-25(14-6-21)17-18-26-15-7-22(8-16-26)20-3-11-24-12-4-20;2*1-2(3)4;2*2-1(3,4)5/h1-8,21-24H,9-20H2;1-16H,17-18H2;2*1H3;;/q;+2;;;2*-1
• InChIKey: HOJNUEPUMYPHJI-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 193.66 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.75
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?

The IUPAC name of nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate (CID 139190059) is nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate.

What is the SMILES notation for nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?

The canonical SMILES for nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate is C[N+](=O)[O-].C[N+](=O)[O-].F[B-](F)(F)F.F[B-](F)(F)F.c1cc(-c2cc[n+](CC[n+]3ccc(-c4ccncc4)cc3)cc2)ccn1.c1ccc2cc3c(cc2c1)OCCOCCOCCOc1cc2ccccc2cc1OCCOCCOCCO3.

What is the InChIKey of nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?

The InChIKey is HOJNUEPUMYPHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O8.C22H20N4.2CH3NO2.2BF4/c1-2-6-26-22-30-29(21-25(26)5-1)37-17-13-33-9-10-35-15-19-39-31-23-27-7-3-4-8-28(27)24-32(31)40-20-16-36-12-11-34-14-18-38-30;1-9-23-10-2-19(1)21-5-13-25(14-6-21)17-18-26-15-7-22(8-16-26)20-3-11-24-12-4-20;2*1-2(3)4;2*2-1(3,4)5/h1-8,21-24H,9-20H2;1-16H,17-18H2;2*1H3;;/q;+2;;;2*-1.

What are the key properties of nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate?

nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate has a molecular weight of 1184.75 g/mol, XLogP of 10.76, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for nitromethane;2,5,8,11,22,25,28,31-octaoxapentacyclo[30.8.0.012,21.014,19.034,39]tetraconta-1(40),12,14,16,18,20,32,34,36,38-decaene;4-pyridin-4-yl-1-[2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium;ditetrafluoroborate is sourced from PubChem (CID 139190059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).