N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide

C49H68N2O4P2 — CID 14897373

IUPACN,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide
SMILESCCCCN(CCCC)C(=O)C(CCCCCC(C(=O)N(CCCC)CCCC)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H68N2O4P2/c1-5-9-38-50(39-10-6-2)48(52)46(56(54,42-28-18-13-19-29-42)43-30-20-14-21-31-43)36-26-17-27-37-47(49(53)51(40-11-7-3)41-12-8-4)57(55,44-32-22-15-23-33-44)45-34-24-16-25-35-45/h13-16,18-25,28-35,46-47H,5-12,17,26-27,36-41H2,1-4H3
InChIKeyLMKSJZWFIDVXSV-UHFFFAOYSA-N
MW811.04 g/mol
LogP10.56
Rot. Bonds26

About N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide

N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide (PubChem CID 14897373) has the molecular formula C49H68N2O4P2 and a molecular weight of 811.04 g/mol. Its IUPAC name is N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide.

Molecular Properties

Compound NameN,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide
PubChem CID14897373
Molecular FormulaC49H68N2O4P2
Molecular Weight811.04 g/mol
Exact Mass810.47
IUPAC NameN,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide
SMILESCCCCN(CCCC)C(=O)C(CCCCCC(C(=O)N(CCCC)CCCC)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H68N2O4P2/c1-5-9-38-50(39-10-6-2)48(52)46(56(54,42-28-18-13-19-29-42)43-30-20-14-21-31-43)36-26-17-27-37-47(49(53)51(40-11-7-3)41-12-8-4)57(55,44-32-22-15-23-33-44)45-34-24-16-25-35-45/h13-16,18-25,28-35,46-47H,5-12,17,26-27,36-41H2,1-4H3
InChIKeyLMKSJZWFIDVXSV-UHFFFAOYSA-N
XLogP10.56
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.04
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-Bis(diphenylphosphinyl)propanoic acid di-butylamide
CID 20106200
9,16-Bis(diphenylphosphinoylacetyl)-9,16-diaza-tetracosane
CID 20106214
Bis(diphenylphosphorylmethylcarbonylamino)-octane
CID 129763080
4,7-Bis(diphenylphosphinoylacetyl)-4,7-diazadecane
CID 129767497
5,8-Dimethyl-2,11-bis(diphenylphosphinoylacetyl)-2,5,8,11-tetraazadodecane
CID 129767749
[(N,N-diisobutylcarbamoyl)methyl]octyl(phenyl)phosphine oxide
CID 139082492
N-methyl-N-[2-(diphenylphosphoryl)ethyl]diphenylphosphorylacetamide
CID 155490784
1,7-Bis(dibutylcarbamoyl)-1,7-(diphenylphosphoryl)heptane
CID 155903097
N-ethyl-N-(diphenylphosphinylmethyl)diphenylphosphinylacetamide
CID 166606910
N-butyl-N-(diphenylphosphinylmethyl)diphenylphosphinylacetamide
CID 166606934
N-octyl-N-(diphenylphosphinylmethyl)diphenylphosphinylacetamide
CID 166606955
N-butyl-N-[2-(diphenylphosphoryl)ethyl]-2-(diphenylphosphoryl)acetamide
CID 168008283

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide?
The IUPAC name of N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide (CID 14897373) is N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide.
What is the SMILES notation for N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide?
The canonical SMILES for N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide is CCCCN(CCCC)C(=O)C(CCCCCC(C(=O)N(CCCC)CCCC)P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide?
The InChIKey is LMKSJZWFIDVXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68N2O4P2/c1-5-9-38-50(39-10-6-2)48(52)46(56(54,42-28-18-13-19-29-42)43-30-20-14-21-31-43)36-26-17-27-37-47(49(53)51(40-11-7-3)41-12-8-4)57(55,44-32-22-15-23-33-44)45-34-24-16-25-35-45/h13-16,18-25,28-35,46-47H,5-12,17,26-27,36-41H2,1-4H3.
What are the key properties of N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide?
N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide has a molecular weight of 811.04 g/mol, XLogP of 10.56, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrabutyl-2,8-bis(diphenylphosphoryl)nonanediamide is sourced from PubChem (CID 14897373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).