bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate)

C74H78F6N8O14S2 — CID 139038660

About bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate)

bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate) (PubChem CID 139038660) has the molecular formula C74H78F6N8O14S2 and a molecular weight of 1481.60 g/mol. Its IUPAC name is bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate)
• PubChem CID: 139038660
• Molecular Formula: C74H78F6N8O14S2
• Molecular Weight: 1481.60 g/mol
• Exact Mass: 1480.50
• IUPAC Name: bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate)
• SMILES: CC(C)COc1cc(C(=O)N[C@H](C)c2ccccc2)nc2c1ccc1c(OCC(C)C)cc(C(=O)Nc3ccccc3)[nH+]c12.CC(C)COc1cc(C(=O)N[C@H](C)c2ccccc2)nc2c1ccc1c(OCC(C)C)cc(C(=O)Nc3ccccc3)[nH+]c12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/2C36H38N4O4.2CHF3O3S/c2*1-22(2)20-43-31-18-29(35(41)37-24(5)25-12-8-6-9-13-25)39-33-27(31)16-17-28-32(44-21-23(3)4)19-30(40-34(28)33)36(42)38-26-14-10-7-11-15-26;2*2-1(3,4)8(5,6)7/h2*6-19,22-24H,20-21H2,1-5H3,(H,37,41)(H,38,42);2*(H,5,6,7)/t2*24-;;/m11../s1
• InChIKey: BVILLWVSYIIUTM-AOBFNZHNSA-N
• XLogP: 14.13
• TPSA: 321.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.60
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate)?

The IUPAC name of bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate) (CID 139038660) is bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate).

What is the SMILES notation for bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate)?

The canonical SMILES for bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate) is CC(C)COc1cc(C(=O)N[C@H](C)c2ccccc2)nc2c1ccc1c(OCC(C)C)cc(C(=O)Nc3ccccc3)[nH+]c12.CC(C)COc1cc(C(=O)N[C@H](C)c2ccccc2)nc2c1ccc1c(OCC(C)C)cc(C(=O)Nc3ccccc3)[nH+]c12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate)?

The InChIKey is BVILLWVSYIIUTM-AOBFNZHNSA-N. The full InChI is InChI=1S/2C36H38N4O4.2CHF3O3S/c2*1-22(2)20-43-31-18-29(35(41)37-24(5)25-12-8-6-9-13-25)39-33-27(31)16-17-28-32(44-21-23(3)4)19-30(40-34(28)33)36(42)38-26-14-10-7-11-15-26;2*2-1(3,4)8(5,6)7/h2*6-19,22-24H,20-21H2,1-5H3,(H,37,41)(H,38,42);2*(H,5,6,7)/t2*24-;;/m11../s1.

What are the key properties of bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate)?

bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate) has a molecular weight of 1481.60 g/mol, XLogP of 14.13, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4,7-bis(2-methylpropoxy)-9-N-phenyl-2-N-[(1R)-1-phenylethyl]-1,10-phenanthrolin-10-ium-2,9-dicarboxamide);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139038660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).