N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline

C61H69N — CID 144813748

IUPACN,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline
SMILESCCCCCCc1ccc(-c2cc(N(c3cc(-c4ccc(C)cc4)c(C)c(-c4ccc(CCCCCC)cc4)c3)c3c(C)cc(C)cc3C)cc(-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C61H69N/c1-10-12-14-16-18-49-24-32-53(33-25-49)59-40-55(38-57(47(59)8)51-28-20-42(3)21-29-51)62(61-45(6)36-44(5)37-46(61)7)56-39-58(52-30-22-43(4)23-31-52)48(9)60(41-56)54-34-26-50(27-35-54)19-17-15-13-11-2/h20-41H,10-19H2,1-9H3
InChIKeyJJYBWVMEDJLCDK-UHFFFAOYSA-N
MW816.23 g/mol
LogP18.23
Rot. Bonds17

About N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline

N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline (PubChem CID 144813748) has the molecular formula C61H69N and a molecular weight of 816.23 g/mol. Its IUPAC name is N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline.

Molecular Properties

Compound NameN,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline
PubChem CID144813748
Molecular FormulaC61H69N
Molecular Weight816.23 g/mol
Exact Mass815.54
IUPAC NameN,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline
SMILESCCCCCCc1ccc(-c2cc(N(c3cc(-c4ccc(C)cc4)c(C)c(-c4ccc(CCCCCC)cc4)c3)c3c(C)cc(C)cc3C)cc(-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C61H69N/c1-10-12-14-16-18-49-24-32-53(33-25-49)59-40-55(38-57(47(59)8)51-28-20-42(3)21-29-51)62(61-45(6)36-44(5)37-46(61)7)56-39-58(52-30-22-43(4)23-31-52)48(9)60(41-56)54-34-26-50(27-35-54)19-17-15-13-11-2/h20-41H,10-19H2,1-9H3
InChIKeyJJYBWVMEDJLCDK-UHFFFAOYSA-N
XLogP18.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.23
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N-[4-[4-[N-(4-butyl-2,6-dimethylphenyl)-4-[4-[N-(4-butyl-2,6-dimethylphenyl)-4-[4-(N-(4-butyl-2,6-dimethylphenyl)-4-methylanilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 90265201
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
1-methyl-4-octylbenzene
CID 11052746
N-(2,4-dimethylphenyl)-N-(4-hexylphenyl)-2,4-dimethylaniline
CID 101458164
CID 89038222
CID 89038222
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
N,2,6-trimethyl-N-(4-methylphenyl)-4-pentylaniline
CID 138600835
4-tert-butyl-N-[4-[4-(4-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-[4-[9-(4-hexylphenyl)-2,7-dimethylfluoren-9-yl]phenyl]-2,6-dimethylaniline
CID 140553755
4-tert-butyl-N-[4-[4-[N-(4-tert-butyl-2,6-dimethylphenyl)-4-[7-methyl-9,9-bis(4-octylphenyl)fluoren-2-yl]anilino]phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline
CID 88862267
2,4,6-trimethyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-[4-[4-[4-[4-(4-methyl-N-(2,4,6-trimethylphenyl)anilino)phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]phenyl]aniline
CID 90265211
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455

Frequently Asked Questions

What is the IUPAC name of N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline?
The IUPAC name of N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline (CID 144813748) is N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline.
What is the SMILES notation for N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline?
The canonical SMILES for N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline is CCCCCCc1ccc(-c2cc(N(c3cc(-c4ccc(C)cc4)c(C)c(-c4ccc(CCCCCC)cc4)c3)c3c(C)cc(C)cc3C)cc(-c3ccc(C)cc3)c2C)cc1.
What is the InChIKey of N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline?
The InChIKey is JJYBWVMEDJLCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H69N/c1-10-12-14-16-18-49-24-32-53(33-25-49)59-40-55(38-57(47(59)8)51-28-20-42(3)21-29-51)62(61-45(6)36-44(5)37-46(61)7)56-39-58(52-30-22-43(4)23-31-52)48(9)60(41-56)54-34-26-50(27-35-54)19-17-15-13-11-2/h20-41H,10-19H2,1-9H3.
What are the key properties of N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline?
N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline has a molecular weight of 816.23 g/mol, XLogP of 18.23, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[3-(4-hexylphenyl)-4-methyl-5-(4-methylphenyl)phenyl]-2,4,6-trimethylaniline is sourced from PubChem (CID 144813748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).