benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium

C69H66N4O2P4+2 — CID 58755493

IUPACbenzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium
SMILESC[P+](CCN(CCP(c1ccccc1)c1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCPc3ccccc3)C[P+](Cc3ccccc3)(c3ccccc3)c3ccccc3)cn2)nc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C69H66N4O2P4/c1-78(62-34-18-6-19-35-62,63-36-20-7-21-37-63)51-48-72(47-50-77(60-30-14-4-15-31-60)61-32-16-5-17-33-61)68(74)57-42-44-66(70-52-57)67-45-43-58(53-71-67)69(75)73(46-49-76-59-28-12-3-13-29-59)55-79(64-38-22-8-23-39-64,65-40-24-9-25-41-65)54-56-26-10-2-11-27-56/h2-45,52-53,76H,46-51,54-55H2,1H3/q+2
InChIKeyYFJXLZXJXKRGSS-UHFFFAOYSA-N
MW1107.21 g/mol
LogP12.29
Rot. Bonds23

About benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium

benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium (PubChem CID 58755493) has the molecular formula C69H66N4O2P4+2 and a molecular weight of 1107.21 g/mol. Its IUPAC name is benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium.

Molecular Properties

Compound Namebenzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium
PubChem CID58755493
Molecular FormulaC69H66N4O2P4+2
Molecular Weight1107.21 g/mol
Exact Mass1106.41
IUPAC Namebenzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium
SMILESC[P+](CCN(CCP(c1ccccc1)c1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCPc3ccccc3)C[P+](Cc3ccccc3)(c3ccccc3)c3ccccc3)cn2)nc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C69H66N4O2P4/c1-78(62-34-18-6-19-35-62,63-36-20-7-21-37-63)51-48-72(47-50-77(60-30-14-4-15-31-60)61-32-16-5-17-33-61)68(74)57-42-44-66(70-52-57)67-45-43-58(53-71-67)69(75)73(46-49-76-59-28-12-3-13-29-59)55-79(64-38-22-8-23-39-64,65-40-24-9-25-41-65)54-56-26-10-2-11-27-56/h2-45,52-53,76H,46-51,54-55H2,1H3/q+2
InChIKeyYFJXLZXJXKRGSS-UHFFFAOYSA-N
XLogP12.29
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.21
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium?
The IUPAC name of benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium (CID 58755493) is benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium.
What is the SMILES notation for benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium?
The canonical SMILES for benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium is C[P+](CCN(CCP(c1ccccc1)c1ccccc1)C(=O)c1ccc(-c2ccc(C(=O)N(CCPc3ccccc3)C[P+](Cc3ccccc3)(c3ccccc3)c3ccccc3)cn2)nc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium?
The InChIKey is YFJXLZXJXKRGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H66N4O2P4/c1-78(62-34-18-6-19-35-62,63-36-20-7-21-37-63)51-48-72(47-50-77(60-30-14-4-15-31-60)61-32-16-5-17-33-61)68(74)57-42-44-66(70-52-57)67-45-43-58(53-71-67)69(75)73(46-49-76-59-28-12-3-13-29-59)55-79(64-38-22-8-23-39-64,65-40-24-9-25-41-65)54-56-26-10-2-11-27-56/h2-45,52-53,76H,46-51,54-55H2,1H3/q+2.
What are the key properties of benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium?
benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium has a molecular weight of 1107.21 g/mol, XLogP of 12.29, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[[6-[5-[2-diphenylphosphanylethyl-[2-[methyl(diphenyl)phosphaniumyl]ethyl]carbamoyl]-2-pyridinyl]pyridine-3-carbonyl]-(2-phenylphosphanylethyl)amino]methyl]-diphenylphosphanium is sourced from PubChem (CID 58755493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).