bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium

C52H58F6N2O7P+ — CID 90181603

IUPACbis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium
SMILESO=[P+](OCCCNCc1ccc(OCCCCCc2cccc(C(F)(F)F)c2)c(-c2ccco2)c1)OCCCNCc1ccc(OCCCCCc2cccc(C(F)(F)F)c2)c(-c2ccco2)c1
InChIInChI=1S/C52H58F6N2O7P/c53-51(54,55)43-17-7-15-39(33-43)13-3-1-5-27-62-49-23-21-41(35-45(49)47-19-9-29-64-47)37-59-25-11-31-66-68(61)67-32-12-26-60-38-42-22-24-50(46(36-42)48-20-10-30-65-48)63-28-6-2-4-14-40-16-8-18-44(34-40)52(56,57)58/h7-10,15-24,29-30,33-36,59-60H,1-6,11-14,25-28,31-32,37-38H2/q+1
InChIKeyNCRPYOHQYBKUPF-UHFFFAOYSA-N
MW968.00 g/mol
LogP14.18
Rot. Bonds30

About bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium

bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium (PubChem CID 90181603) has the molecular formula C52H58F6N2O7P+ and a molecular weight of 968.00 g/mol. Its IUPAC name is bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium
PubChem CID90181603
Molecular FormulaC52H58F6N2O7P+
Molecular Weight968.00 g/mol
Exact Mass967.39
IUPAC Namebis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium
SMILESO=[P+](OCCCNCc1ccc(OCCCCCc2cccc(C(F)(F)F)c2)c(-c2ccco2)c1)OCCCNCc1ccc(OCCCCCc2cccc(C(F)(F)F)c2)c(-c2ccco2)c1
InChIInChI=1S/C52H58F6N2O7P/c53-51(54,55)43-17-7-15-39(33-43)13-3-1-5-27-62-49-23-21-41(35-45(49)47-19-9-29-64-47)37-59-25-11-31-66-68(61)67-32-12-26-60-38-42-22-24-50(46(36-42)48-20-10-30-65-48)63-28-6-2-4-14-40-16-8-18-44(34-40)52(56,57)58/h7-10,15-24,29-30,33-36,59-60H,1-6,11-14,25-28,31-32,37-38H2/q+1
InChIKeyNCRPYOHQYBKUPF-UHFFFAOYSA-N
XLogP14.18
TPSA104.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.00
LogP ≤ 514.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium with MolForge

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Related Compounds

3-[[4-[5-(3-chlorophenyl)pentoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71599734
3-[[3-(furan-2-yl)-4-[5-(3-methoxyphenyl)pentoxy]phenyl]methylamino]propylphosphonic acid
CID 71599560
4-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methylamino]butan-2-ylphosphonic acid
CID 71599731
3-[[4-[3-[3-fluoro-4-(2-methylpropyl)phenyl]propoxy]-3-(furan-2-yl)phenyl]methylamino]propylphosphonic acid
CID 71599220
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
1-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)phenyl]pentoxy]benzene
CID 141200659
bis[3-[[4-[3-(3-chloro-4-propan-2-yloxyphenyl)propoxy]-3-(furan-3-yl)phenyl]methylamino]propoxy]-oxophosphanium
CID 90181604
2-[2-(2,2,2-trifluoroethoxy)-5-(trifluoromethyl)phenyl]furan
CID 168528176
1-[[3-(furan-2-yl)-4-(5-phenylpentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238480
5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]ethanamine
CID 6457238
N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 18176646

Frequently Asked Questions

What is the IUPAC name of bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium?
The IUPAC name of bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium (CID 90181603) is bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium.
What is the SMILES notation for bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium?
The canonical SMILES for bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium is O=[P+](OCCCNCc1ccc(OCCCCCc2cccc(C(F)(F)F)c2)c(-c2ccco2)c1)OCCCNCc1ccc(OCCCCCc2cccc(C(F)(F)F)c2)c(-c2ccco2)c1.
What is the InChIKey of bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium?
The InChIKey is NCRPYOHQYBKUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58F6N2O7P/c53-51(54,55)43-17-7-15-39(33-43)13-3-1-5-27-62-49-23-21-41(35-45(49)47-19-9-29-64-47)37-59-25-11-31-66-68(61)67-32-12-26-60-38-42-22-24-50(46(36-42)48-20-10-30-65-48)63-28-6-2-4-14-40-16-8-18-44(34-40)52(56,57)58/h7-10,15-24,29-30,33-36,59-60H,1-6,11-14,25-28,31-32,37-38H2/q+1.
What are the key properties of bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium?
bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium has a molecular weight of 968.00 g/mol, XLogP of 14.18, 30 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[3-(furan-2-yl)-4-[5-[3-(trifluoromethyl)phenyl]pentoxy]phenyl]methylamino]propoxy]-oxophosphanium is sourced from PubChem (CID 90181603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).