bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate

C68H82F12N4O20P2 — CID 139040764

About bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate

bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate (PubChem CID 139040764) has the molecular formula C68H82F12N4O20P2 and a molecular weight of 1565.34 g/mol. Its IUPAC name is bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate.

Molecular Properties

• Compound Name: bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate
• PubChem CID: 139040764
• Molecular Formula: C68H82F12N4O20P2
• Molecular Weight: 1565.34 g/mol
• Exact Mass: 1564.48
• IUPAC Name: bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate
• SMILES: CC#N.CC#N.COc1cc(C(=O)OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(COC(=O)c4cc(OC)c(OC)c(OC)c4)cc(c2)OCCOCCOCCOCCO3)cc(OC)c1OC.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4
• InChI: InChI=1S/C50H64O20.C14H12N2.2C2H3N.2F6P/c1-53-43-27-37(28-44(54-2)47(43)57-5)49(51)69-33-35-23-39-31-40(24-35)66-20-16-62-12-8-60-10-14-64-18-22-68-42-26-36(34-70-50(52)38-29-45(55-3)48(58-6)46(30-38)56-4)25-41(32-42)67-21-17-63-13-9-59-7-11-61-15-19-65-39;1-3-11-5-6-12-4-2-8-16-10-9-15(7-1)13(11)14(12)16;2*1-2-3;2*1-7(2,3,4,5)6/h23-32H,7-22,33-34H2,1-6H3;1-8H,9-10H2;2*1H3;;/q;+2;;;2*-1
• InChIKey: WLPYXUCDOHLHJK-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 255.62 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.34
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate?

The IUPAC name of bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate (CID 139040764) is bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate.

What is the SMILES notation for bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate?

The canonical SMILES for bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate is CC#N.CC#N.COc1cc(C(=O)OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(COC(=O)c4cc(OC)c(OC)c(OC)c4)cc(c2)OCCOCCOCCOCCO3)cc(OC)c1OC.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2ccc3ccc[n+]4c3c2[n+](c1)CC4.

What is the InChIKey of bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate?

The InChIKey is WLPYXUCDOHLHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64O20.C14H12N2.2C2H3N.2F6P/c1-53-43-27-37(28-44(54-2)47(43)57-5)49(51)69-33-35-23-39-31-40(24-35)66-20-16-62-12-8-60-10-14-64-18-22-68-42-26-36(34-70-50(52)38-29-45(55-3)48(58-6)46(30-38)56-4)25-41(32-42)67-21-17-63-13-9-59-7-11-61-15-19-65-39;1-3-11-5-6-12-4-2-8-16-10-9-15(7-1)13(11)14(12)16;2*1-2-3;2*1-7(2,3,4,5)6/h23-32H,7-22,33-34H2,1-6H3;1-8H,9-10H2;2*1H3;;/q;+2;;;2*-1.

What are the key properties of bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate?

bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate has a molecular weight of 1565.34 g/mol, XLogP of 15.19, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);1,4-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;[35-[(3,4,5-trimethoxybenzoyl)oxymethyl]-2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaen-17-yl]methyl 3,4,5-trimethoxybenzoate;dihexafluorophosphate is sourced from PubChem (CID 139040764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).