bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium

C62H76F2N4O7P+ — CID 175423443

About bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium

bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium (PubChem CID 175423443) has the molecular formula C62H76F2N4O7P+ and a molecular weight of 1058.28 g/mol. Its IUPAC name is bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium
• PubChem CID: 175423443
• Molecular Formula: C62H76F2N4O7P+
• Molecular Weight: 1058.28 g/mol
• Exact Mass: 1057.54
• IUPAC Name: bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium
• SMILES: COc1cc(-c2ccc(COc3cccc(C(CO[P+](=O)OCC(c4cccc(OCc5ccc(-c6cc(OC)ncc6F)c(CN(C(C)C)C(C)C)c5)c4)C4CC4)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
• InChI: InChI=1S/C62H76F2N4O7P/c1-39(2)67(40(3)4)33-49-25-43(17-23-53(49)55-29-61(70-9)65-31-59(55)63)35-72-51-15-11-13-47(27-51)57(45-19-20-45)37-74-76(69)75-38-58(46-21-22-46)48-14-12-16-52(28-48)73-36-44-18-24-54(56-30-62(71-10)66-32-60(56)64)50(26-44)34-68(41(5)6)42(7)8/h11-18,23-32,39-42,45-46,57-58H,19-22,33-38H2,1-10H3/q+1
• InChIKey: OEHQPIHUWRQTSF-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 104.71 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.28
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium?

The IUPAC name of bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium (CID 175423443) is bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium.

What is the SMILES notation for bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium?

The canonical SMILES for bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium is COc1cc(-c2ccc(COc3cccc(C(CO[P+](=O)OCC(c4cccc(OCc5ccc(-c6cc(OC)ncc6F)c(CN(C(C)C)C(C)C)c5)c4)C4CC4)C4CC4)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.

What is the InChIKey of bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium?

The InChIKey is OEHQPIHUWRQTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H76F2N4O7P/c1-39(2)67(40(3)4)33-49-25-43(17-23-53(49)55-29-61(70-9)65-31-59(55)63)35-72-51-15-11-13-47(27-51)57(45-19-20-45)37-74-76(69)75-38-58(46-21-22-46)48-14-12-16-52(28-48)73-36-44-18-24-54(56-30-62(71-10)66-32-60(56)64)50(26-44)34-68(41(5)6)42(7)8/h11-18,23-32,39-42,45-46,57-58H,19-22,33-38H2,1-10H3/q+1.

What are the key properties of bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium?

bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium has a molecular weight of 1058.28 g/mol, XLogP of 14.88, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-cyclopropyl-2-[3-[[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]ethoxy]-oxophosphanium is sourced from PubChem (CID 175423443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).