2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline

C77H78N2 — CID 167382558

IUPAC2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
SMILESCCCCCCc1cc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(-c3ccccc3)c(C)c2)c(CCCCCC)cc1-c1ccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(-c3ccccc3)c(C)c2)c(C)c1
InChIInChI=1S/C77H78N2/c1-8-10-12-16-26-66-54-77(79(70-43-38-63(39-44-70)61-34-30-56(4)31-35-61)72-46-48-74(58(6)52-72)65-24-20-15-21-25-65)68(27-17-13-11-9-2)53-75(66)67-40-49-76(59(7)50-67)78(69-41-36-62(37-42-69)60-32-28-55(3)29-33-60)71-45-47-73(57(5)51-71)64-22-18-14-19-23-64/h14-15,18-25,28-54H,8-13,16-17,26-27H2,1-7H3
InChIKeyIBPNAWOQBABAML-UHFFFAOYSA-N
MW1031.48 g/mol
LogP22.75
Rot. Bonds21

About 2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline

2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline (PubChem CID 167382558) has the molecular formula C77H78N2 and a molecular weight of 1031.48 g/mol. Its IUPAC name is 2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline.

Molecular Properties

Compound Name2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
PubChem CID167382558
Molecular FormulaC77H78N2
Molecular Weight1031.48 g/mol
Exact Mass1030.62
IUPAC Name2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
SMILESCCCCCCc1cc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(-c3ccccc3)c(C)c2)c(CCCCCC)cc1-c1ccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(-c3ccccc3)c(C)c2)c(C)c1
InChIInChI=1S/C77H78N2/c1-8-10-12-16-26-66-54-77(79(70-43-38-63(39-44-70)61-34-30-56(4)31-35-61)72-46-48-74(58(6)52-72)65-24-20-15-21-25-65)68(27-17-13-11-9-2)53-75(66)67-40-49-76(59(7)50-67)78(69-41-36-62(37-42-69)60-32-28-55(3)29-33-60)71-45-47-73(57(5)51-71)64-22-18-14-19-23-64/h14-15,18-25,28-54H,8-13,16-17,26-27H2,1-7H3
InChIKeyIBPNAWOQBABAML-UHFFFAOYSA-N
XLogP22.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.48
LogP ≤ 522.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline with MolForge

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Related Compounds

1,4-dihexyl-2,5-bis[4-(4-propylphenyl)phenyl]benzene;N-[4-[2,5-dihexyl-4-[2-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]phenyl]-3-methylphenyl]-3-methyl-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 161089163
3-methyl-4-[4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]-2,5-dioctylphenyl]-N-[4-(4-methylphenyl)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 177093097
N-[4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[4-[4-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)-2-methylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-3-methylanilino]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 155761610
N-[4-(4-bromophenyl)phenyl]-4-[4-[4-[4-(4-bromophenyl)-N-[4-(2,4,6-trimethylphenyl)phenyl]anilino]phenyl]phenyl]-2,5-dihexyl-N-[4-(2,4,6-trimethylphenyl)phenyl]aniline
CID 177268687
N-[4-(4-tert-butylphenyl)phenyl]-4-[4-[4-[N-[4-(4-tert-butylphenyl)phenyl]-4-(4-methylphenyl)anilino]-2-methylphenyl]-2,5-dihexylphenyl]-3-methyl-N-[4-(4-methylphenyl)phenyl]aniline
CID 171457404
2-methyl-4-[3-methyl-4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]-N,N-bis(4-methylphenyl)aniline
CID 71277286
4-[2,5-dihexyl-4-[2-methyl-4-[N-(3-methylphenyl)-4-(4-methylphenyl)anilino]phenyl]phenyl]-3-methyl-N-(3-methylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline;3-ethyl-N-[4-[4-[4-[N-[3-ethyl-4-(4-octylphenyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]-2,5-dihexylphenyl]phenyl]-N-[4-(4-methylphenyl)phenyl]-4-(4-octylphenyl)aniline
CID 157408335
1,4-bis[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexylbenzene;1-[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexyl-4-[4-(4-methylphenyl)phenyl]benzene;1-[4-(2,4-dimethylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene;1-[4-(2-ethyl-4-methylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene
CID 159383327
1-bromo-4-iodobenzene;N-[3-[4-[3-(4-bromo-N-(3-methyl-4-phenylphenyl)anilino)phenyl]-2,5-dihexylphenyl]phenyl]-N-(4-bromophenyl)-3-methyl-4-phenylaniline;N-[3-[2,5-dihexyl-4-[3-(3-methyl-4-phenylanilino)phenyl]phenyl]phenyl]-3-methyl-4-phenylaniline
CID 159312368
N-[4-(4-bromophenyl)phenyl]-4-[2,5-dihexyl-4-[2-methyl-4-[4-(4-methylphenyl)-N-[4-(2,4,6-trimethylphenyl)phenyl]anilino]phenyl]phenyl]-3-methyl-N-[4-(2,4,6-trimethylphenyl)phenyl]aniline
CID 175621549
2-methyl-4-phenyl-N,N-bis(4-phenylphenyl)aniline
CID 90277832
2-methyl-4-[3-methyl-4-(3-methyl-4-phenyl-N-(2-phenylphenyl)anilino)phenyl]-N-(3-methyl-4-phenylphenyl)-N-(2-phenylphenyl)aniline
CID 121323397

Frequently Asked Questions

What is the IUPAC name of 2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline?
The IUPAC name of 2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline (CID 167382558) is 2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline.
What is the SMILES notation for 2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline?
The canonical SMILES for 2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline is CCCCCCc1cc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(-c3ccccc3)c(C)c2)c(CCCCCC)cc1-c1ccc(N(c2ccc(-c3ccc(C)cc3)cc2)c2ccc(-c3ccccc3)c(C)c2)c(C)c1.
What is the InChIKey of 2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline?
The InChIKey is IBPNAWOQBABAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H78N2/c1-8-10-12-16-26-66-54-77(79(70-43-38-63(39-44-70)61-34-30-56(4)31-35-61)72-46-48-74(58(6)52-72)65-24-20-15-21-25-65)68(27-17-13-11-9-2)53-75(66)67-40-49-76(59(7)50-67)78(69-41-36-62(37-42-69)60-32-28-55(3)29-33-60)71-45-47-73(57(5)51-71)64-22-18-14-19-23-64/h14-15,18-25,28-54H,8-13,16-17,26-27H2,1-7H3.
What are the key properties of 2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline?
2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline has a molecular weight of 1031.48 g/mol, XLogP of 22.75, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihexyl-4-[3-methyl-4-[4-(4-methylphenyl)-N-(3-methyl-4-phenylphenyl)anilino]phenyl]-N-(3-methyl-4-phenylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline is sourced from PubChem (CID 167382558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).