benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate

C80H100F12N4O20P2 — CID 139040119

About benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate

benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate (PubChem CID 139040119) has the molecular formula C80H100F12N4O20P2 and a molecular weight of 1727.61 g/mol. Its IUPAC name is benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate.

Molecular Properties

• Compound Name: benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate
• PubChem CID: 139040119
• Molecular Formula: C80H100F12N4O20P2
• Molecular Weight: 1727.61 g/mol
• Exact Mass: 1726.62
• IUPAC Name: benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate
• SMILES: C[N+](=O)[O-].C[N+](=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[NH2+]Cc2c3ccccc3c(C[NH2+]Cc3ccccc3)c3ccccc23)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
• InChI: InChI=1S/C30H28N2.2C24H32O8.2CH3NO2.2F6P/c1-3-11-23(12-4-1)19-31-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-32-20-24-13-5-2-6-14-24;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;2*1-2(3)4;2*1-7(2,3,4,5)6/h1-18,31-32H,19-22H2;2*1-8H,9-20H2;2*1H3;;/q;;;;;2*-1/p+2
• InChIKey: IQLWFTARSRYSBZ-UHFFFAOYSA-P
• XLogP: 17.03
• TPSA: 267.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.61
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate?

The IUPAC name of benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate (CID 139040119) is benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate.

What is the SMILES notation for benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate?

The canonical SMILES for benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate is C[N+](=O)[O-].C[N+](=O)[O-].F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[NH2+]Cc2c3ccccc3c(C[NH2+]Cc3ccccc3)c3ccccc23)cc1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.

What is the InChIKey of benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate?

The InChIKey is IQLWFTARSRYSBZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H28N2.2C24H32O8.2CH3NO2.2F6P/c1-3-11-23(12-4-1)19-31-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-32-20-24-13-5-2-6-14-24;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;2*1-2(3)4;2*1-7(2,3,4,5)6/h1-18,31-32H,19-22H2;2*1-8H,9-20H2;2*1H3;;/q;;;;;2*-1/p+2.

What are the key properties of benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate?

benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate has a molecular weight of 1727.61 g/mol, XLogP of 17.03, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[[10-[(benzylazaniumyl)methyl]anthracen-9-yl]methyl]azanium;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);dihexafluorophosphate is sourced from PubChem (CID 139040119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).