1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine

C54H50N2P4 — CID 118617411

IUPAC1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine
SMILESc1ccc(P(c2ccccc2)N(C2CCC(N(P(c3ccccc3)c3ccccc3)P(c3ccccc3)c3ccccc3)CC2)P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H50N2P4/c1-9-25-47(26-10-1)57(48-27-11-2-12-28-48)55(58(49-29-13-3-14-30-49)50-31-15-4-16-32-50)45-41-43-46(44-42-45)56(59(51-33-17-5-18-34-51)52-35-19-6-20-36-52)60(53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-40,45-46H,41-44H2
InChIKeyUAKSURXELDKIHN-UHFFFAOYSA-N
MW850.90 g/mol
LogP11.09
Rot. Bonds14

About 1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine

1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine (PubChem CID 118617411) has the molecular formula C54H50N2P4 and a molecular weight of 850.90 g/mol. Its IUPAC name is 1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine
PubChem CID118617411
Molecular FormulaC54H50N2P4
Molecular Weight850.90 g/mol
Exact Mass850.29
IUPAC Name1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine
SMILESc1ccc(P(c2ccccc2)N(C2CCC(N(P(c3ccccc3)c3ccccc3)P(c3ccccc3)c3ccccc3)CC2)P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H50N2P4/c1-9-25-47(26-10-1)57(48-27-11-2-12-28-48)55(58(49-29-13-3-14-30-49)50-31-15-4-16-32-50)45-41-43-46(44-42-45)56(59(51-33-17-5-18-34-51)52-35-19-6-20-36-52)60(53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-40,45-46H,41-44H2
InChIKeyUAKSURXELDKIHN-UHFFFAOYSA-N
XLogP11.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.90
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine?
The IUPAC name of 1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine (CID 118617411) is 1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine is c1ccc(P(c2ccccc2)N(C2CCC(N(P(c3ccccc3)c3ccccc3)P(c3ccccc3)c3ccccc3)CC2)P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine?
The InChIKey is UAKSURXELDKIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N2P4/c1-9-25-47(26-10-1)57(48-27-11-2-12-28-48)55(58(49-29-13-3-14-30-49)50-31-15-4-16-32-50)45-41-43-46(44-42-45)56(59(51-33-17-5-18-34-51)52-35-19-6-20-36-52)60(53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-40,45-46H,41-44H2.
What are the key properties of 1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine?
1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine has a molecular weight of 850.90 g/mol, XLogP of 11.09, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-N,4-N-tetrakis(diphenylphosphanyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 118617411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).