1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate

C56H60F12N2O10P2 — CID 139190568

About 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate

1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate (PubChem CID 139190568) has the molecular formula C56H60F12N2O10P2 and a molecular weight of 1211.02 g/mol. Its IUPAC name is 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate.

Molecular Properties

• Compound Name: 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate
• PubChem CID: 139190568
• Molecular Formula: C56H60F12N2O10P2
• Molecular Weight: 1211.02 g/mol
• Exact Mass: 1210.35
• IUPAC Name: 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate
• SMILES: C1#CCOCc2cc3cc(c2)OCCOCCOCCOc2cc(cc(c2)OCCOCCOCCO3)COCC#C1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C32H38O10.C24H22N2.2F6P/c1-2-4-6-38-26-28-21-31-24-32(22-28)42-18-14-36-10-8-34-12-16-40-30-20-27(25-37-5-3-1)19-29(23-30)39-15-11-33-7-9-35-13-17-41-31;1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;2*1-7(2,3,4,5)6/h19-24H,5-18,25-26H2;1-18H,19-20H2;;/q;+2;2*-1
• InChIKey: SRSOGGHVNVFAQR-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 100.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1211.02
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate?

The IUPAC name of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate (CID 139190568) is 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate.

What is the SMILES notation for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate?

The canonical SMILES for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate is C1#CCOCc2cc3cc(c2)OCCOCCOCCOc2cc(cc(c2)OCCOCCOCCO3)COCC#C1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1ccc(C[n+]2ccc(-c3cc[n+](Cc4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate?

The InChIKey is SRSOGGHVNVFAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O10.C24H22N2.2F6P/c1-2-4-6-38-26-28-21-31-24-32(22-28)42-18-14-36-10-8-34-12-16-40-30-20-27(25-37-5-3-1)19-29(23-30)39-15-11-33-7-9-35-13-17-41-31;1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;2*1-7(2,3,4,5)6/h19-24H,5-18,25-26H2;1-18H,19-20H2;;/q;+2;2*-1.

What are the key properties of 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate?

1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate has a molecular weight of 1211.02 g/mol, XLogP of 13.83, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium;4,7,10,13,19,22,25,28,32,39-decaoxatetracyclo[14.14.10.13,29.114,18]dotetraconta-1,3(41),14(42),15,17,29-hexaen-34,36-diyne;dihexafluorophosphate is sourced from PubChem (CID 139190568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).