N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine

C59H91NP2 — CID 169296440

IUPACN,N-bis(diphenylphosphanyl)pentatriacontan-18-amine
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)N(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H91NP2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-45-55(46-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)60(61(56-47-37-31-38-48-56)57-49-39-32-40-50-57)62(58-51-41-33-42-52-58)59-53-43-34-44-54-59/h31-34,37-44,47-55H,3-30,35-36,45-46H2,1-2H3
InChIKeyQFBQRPYBBOEWEJ-UHFFFAOYSA-N
MW876.33 g/mol
LogP18.28
Rot. Bonds39

About N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine

N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine (PubChem CID 169296440) has the molecular formula C59H91NP2 and a molecular weight of 876.33 g/mol. Its IUPAC name is N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine.

Molecular Properties

Compound NameN,N-bis(diphenylphosphanyl)pentatriacontan-18-amine
PubChem CID169296440
Molecular FormulaC59H91NP2
Molecular Weight876.33 g/mol
Exact Mass875.66
IUPAC NameN,N-bis(diphenylphosphanyl)pentatriacontan-18-amine
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)N(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C59H91NP2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-45-55(46-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)60(61(56-47-37-31-38-48-56)57-49-39-32-40-50-57)62(58-51-41-33-42-52-58)59-53-43-34-44-54-59/h31-34,37-44,47-55H,3-30,35-36,45-46H2,1-2H3
InChIKeyQFBQRPYBBOEWEJ-UHFFFAOYSA-N
XLogP18.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.33
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine?
The IUPAC name of N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine (CID 169296440) is N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine.
What is the SMILES notation for N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine?
The canonical SMILES for N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)N(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine?
The InChIKey is QFBQRPYBBOEWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H91NP2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-45-55(46-36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)60(61(56-47-37-31-38-48-56)57-49-39-32-40-50-57)62(58-51-41-33-42-52-58)59-53-43-34-44-54-59/h31-34,37-44,47-55H,3-30,35-36,45-46H2,1-2H3.
What are the key properties of N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine?
N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine has a molecular weight of 876.33 g/mol, XLogP of 18.28, 39 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(diphenylphosphanyl)pentatriacontan-18-amine is sourced from PubChem (CID 169296440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).