N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline

C35H44NO3PS — CID 132533090

IUPACN-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline
SMILESCC(C)(C)Oc1ccc(CCP(=S)(CCc2ccc(OC(C)(C)C)cc2)C(Nc2ccccc2)c2ccco2)cc1
InChIInChI=1S/C35H44NO3PS/c1-34(2,3)38-30-18-14-27(15-19-30)22-25-40(41,26-23-28-16-20-31(21-17-28)39-35(4,5)6)33(32-13-10-24-37-32)36-29-11-8-7-9-12-29/h7-21,24,33,36H,22-23,25-26H2,1-6H3
InChIKeyOKLCMWBXKSVCND-UHFFFAOYSA-N
MW589.78 g/mol
LogP9.71
Rot. Bonds12

About N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline

N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline (PubChem CID 132533090) has the molecular formula C35H44NO3PS and a molecular weight of 589.78 g/mol. Its IUPAC name is N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline.

Molecular Properties

Compound NameN-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline
PubChem CID132533090
Molecular FormulaC35H44NO3PS
Molecular Weight589.78 g/mol
Exact Mass589.28
IUPAC NameN-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline
SMILESCC(C)(C)Oc1ccc(CCP(=S)(CCc2ccc(OC(C)(C)C)cc2)C(Nc2ccccc2)c2ccco2)cc1
InChIInChI=1S/C35H44NO3PS/c1-34(2,3)38-30-18-14-27(15-19-30)22-25-40(41,26-23-28-16-20-31(21-17-28)39-35(4,5)6)33(32-13-10-24-37-32)36-29-11-8-7-9-12-29/h7-21,24,33,36H,22-23,25-26H2,1-6H3
InChIKeyOKLCMWBXKSVCND-UHFFFAOYSA-N
XLogP9.71
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline?
The IUPAC name of N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline (CID 132533090) is N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline.
What is the SMILES notation for N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline?
The canonical SMILES for N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline is CC(C)(C)Oc1ccc(CCP(=S)(CCc2ccc(OC(C)(C)C)cc2)C(Nc2ccccc2)c2ccco2)cc1.
What is the InChIKey of N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline?
The InChIKey is OKLCMWBXKSVCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44NO3PS/c1-34(2,3)38-30-18-14-27(15-19-30)22-25-40(41,26-23-28-16-20-31(21-17-28)39-35(4,5)6)33(32-13-10-24-37-32)36-29-11-8-7-9-12-29/h7-21,24,33,36H,22-23,25-26H2,1-6H3.
What are the key properties of N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline?
N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline has a molecular weight of 589.78 g/mol, XLogP of 9.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]phosphinothioyl-(furan-2-yl)methyl]aniline is sourced from PubChem (CID 132533090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).