N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine

C79H134F3NP2Si4 — CID 169187851

IUPACN,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCCCC[Si](CCCC)(CCCC)c1ccc(P(c2ccc([Si](CCCC)(CCCC)CCCC)cc2)N(C2CCCC(C(F)(F)F)C2)P(c2ccc([Si](CCCC)(CCCC)CCCC)cc2)c2ccc([Si](CCCC)(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C79H134F3NP2Si4/c1-13-25-56-86(57-26-14-2,58-27-15-3)75-48-40-71(41-49-75)84(72-42-50-76(51-43-72)87(59-28-16-4,60-29-17-5)61-30-18-6)83(70-39-37-38-69(68-70)79(80,81)82)85(73-44-52-77(53-45-73)88(62-31-19-7,63-32-20-8)64-33-21-9)74-46-54-78(55-47-74)89(65-34-22-10,66-35-23-11)67-36-24-12/h40-55,69-70H,13-39,56-68H2,1-12H3
InChIKeyMSZKAARJGCGQJJ-UHFFFAOYSA-N
MW1329.23 g/mol
LogP23.73
Rot. Bonds47

About N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine

N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 169187851) has the molecular formula C79H134F3NP2Si4 and a molecular weight of 1329.23 g/mol. Its IUPAC name is N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID169187851
Molecular FormulaC79H134F3NP2Si4
Molecular Weight1329.23 g/mol
Exact Mass1327.90
IUPAC NameN,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCCCC[Si](CCCC)(CCCC)c1ccc(P(c2ccc([Si](CCCC)(CCCC)CCCC)cc2)N(C2CCCC(C(F)(F)F)C2)P(c2ccc([Si](CCCC)(CCCC)CCCC)cc2)c2ccc([Si](CCCC)(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C79H134F3NP2Si4/c1-13-25-56-86(57-26-14-2,58-27-15-3)75-48-40-71(41-49-75)84(72-42-50-76(51-43-72)87(59-28-16-4,60-29-17-5)61-30-18-6)83(70-39-37-38-69(68-70)79(80,81)82)85(73-44-52-77(53-45-73)88(62-31-19-7,63-32-20-8)64-33-21-9)74-46-54-78(55-47-74)89(65-34-22-10,66-35-23-11)67-36-24-12/h40-55,69-70H,13-39,56-68H2,1-12H3
InChIKeyMSZKAARJGCGQJJ-UHFFFAOYSA-N
XLogP23.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds47
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.23
LogP ≤ 523.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 169187851) is N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine is CCCC[Si](CCCC)(CCCC)c1ccc(P(c2ccc([Si](CCCC)(CCCC)CCCC)cc2)N(C2CCCC(C(F)(F)F)C2)P(c2ccc([Si](CCCC)(CCCC)CCCC)cc2)c2ccc([Si](CCCC)(CCCC)CCCC)cc2)cc1.
What is the InChIKey of N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is MSZKAARJGCGQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H134F3NP2Si4/c1-13-25-56-86(57-26-14-2,58-27-15-3)75-48-40-71(41-49-75)84(72-42-50-76(51-43-72)87(59-28-16-4,60-29-17-5)61-30-18-6)83(70-39-37-38-69(68-70)79(80,81)82)85(73-44-52-77(53-45-73)88(62-31-19-7,63-32-20-8)64-33-21-9)74-46-54-78(55-47-74)89(65-34-22-10,66-35-23-11)67-36-24-12/h40-55,69-70H,13-39,56-68H2,1-12H3.
What are the key properties of N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine?
N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 1329.23 g/mol, XLogP of 23.73, 47 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[bis(4-tributylsilylphenyl)phosphanyl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 169187851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).