N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline

C48H83N — CID 89444406

IUPACN-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline
SMILESCCCCCCCCCc1cccc(Nc2cccc(CCCCCCCCC)c2CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C48H83N/c1-5-9-13-17-21-25-29-35-43-37-33-41-47(45(43)39-31-27-23-19-15-11-7-3)49-48-42-34-38-44(36-30-26-22-18-14-10-6-2)46(48)40-32-28-24-20-16-12-8-4/h33-34,37-38,41-42,49H,5-32,35-36,39-40H2,1-4H3
InChIKeyVDBIQADOGZTNEM-UHFFFAOYSA-N
MW674.20 g/mol
LogP16.60
Rot. Bonds34

About N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline

N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline (PubChem CID 89444406) has the molecular formula C48H83N and a molecular weight of 674.20 g/mol. Its IUPAC name is N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline.

Molecular Properties

Compound NameN-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline
PubChem CID89444406
Molecular FormulaC48H83N
Molecular Weight674.20 g/mol
Exact Mass673.65
IUPAC NameN-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline
SMILESCCCCCCCCCc1cccc(Nc2cccc(CCCCCCCCC)c2CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C48H83N/c1-5-9-13-17-21-25-29-35-43-37-33-41-47(45(43)39-31-27-23-19-15-11-7-3)49-48-42-34-38-44(36-30-26-22-18-14-10-6-2)46(48)40-32-28-24-20-16-12-8-4/h33-34,37-38,41-42,49H,5-32,35-36,39-40H2,1-4H3
InChIKeyVDBIQADOGZTNEM-UHFFFAOYSA-N
XLogP16.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.20
LogP ≤ 516.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihexadecyl-N-phenylaniline
CID 139699998
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
(2,3-didodecylphenyl)carbamic acid
CID 151626949
(2,3-dihexylphenyl)carbamic acid
CID 67251451
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
[2,3-di(nonyl)phenyl]carbamothioic S-acid
CID 87179093
(2,3-dihexylphenyl)carbamothioic S-acid
CID 87178909
[2,3-di(nonyl)phenyl]urea
CID 175243703
2-butyl-1-octyl-3-propylbenzene
CID 141216645

Frequently Asked Questions

What is the IUPAC name of N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline?
The IUPAC name of N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline (CID 89444406) is N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline.
What is the SMILES notation for N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline?
The canonical SMILES for N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline is CCCCCCCCCc1cccc(Nc2cccc(CCCCCCCCC)c2CCCCCCCCC)c1CCCCCCCCC.
What is the InChIKey of N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline?
The InChIKey is VDBIQADOGZTNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H83N/c1-5-9-13-17-21-25-29-35-43-37-33-41-47(45(43)39-31-27-23-19-15-11-7-3)49-48-42-34-38-44(36-30-26-22-18-14-10-6-2)46(48)40-32-28-24-20-16-12-8-4/h33-34,37-38,41-42,49H,5-32,35-36,39-40H2,1-4H3.
What are the key properties of N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline?
N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline has a molecular weight of 674.20 g/mol, XLogP of 16.60, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline is sourced from PubChem (CID 89444406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).