4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine

C64H76N2 — CID 58282093

IUPAC4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine
SMILESC=C/C=C/CCCc1cccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(-c4cc(CCCCCC)c(C)cc4CCCCCC)cc3)c3cccc(CCC/C=C/C=C)c3)cc2)c1
InChIInChI=1S/C64H76N2/c1-7-11-15-19-21-27-53-29-25-33-62(48-53)65(58-39-35-51(5)36-40-58)60-43-45-61(46-44-60)66(63-34-26-30-54(49-63)28-22-20-16-12-8-2)59-41-37-55(38-42-59)64-50-56(31-23-17-13-9-3)52(6)47-57(64)32-24-18-14-10-4/h7-8,11-12,15-16,25-26,29-30,33-50H,1-2,9-10,13-14,17-24,27-28,31-32H2,3-6H3/b15-11+,16-12+
InChIKeyCNKBYCCZHFQLRC-JOBJLJCHSA-N
MW873.33 g/mol
LogP19.29
Rot. Bonds27

About 4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine

4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine (PubChem CID 58282093) has the molecular formula C64H76N2 and a molecular weight of 873.33 g/mol. Its IUPAC name is 4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine
PubChem CID58282093
Molecular FormulaC64H76N2
Molecular Weight873.33 g/mol
Exact Mass872.60
IUPAC Name4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine
SMILESC=C/C=C/CCCc1cccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(-c4cc(CCCCCC)c(C)cc4CCCCCC)cc3)c3cccc(CCC/C=C/C=C)c3)cc2)c1
InChIInChI=1S/C64H76N2/c1-7-11-15-19-21-27-53-29-25-33-62(48-53)65(58-39-35-51(5)36-40-58)60-43-45-61(46-44-60)66(63-34-26-30-54(49-63)28-22-20-16-12-8-2)59-41-37-55(38-42-59)64-50-56(31-23-17-13-9-3)52(6)47-57(64)32-24-18-14-10-4/h7-8,11-12,15-16,25-26,29-30,33-50H,1-2,9-10,13-14,17-24,27-28,31-32H2,3-6H3/b15-11+,16-12+
InChIKeyCNKBYCCZHFQLRC-JOBJLJCHSA-N
XLogP19.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.33
LogP ≤ 519.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine with MolForge

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Related Compounds

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
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
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
N-[4-[4-[2,5-bis[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)hexyl]-4-methylphenyl]-2,5-bis(hex-5-enyl)phenyl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline
CID 162713460
N-[4-[(3E)-hexa-3,5-dienyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 88855641
N-[4-[3,5-bis[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]phenyl]phenyl]-3-butyl-N-(3-butylphenyl)aniline
CID 18346375
N-phenyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-3-undecylaniline
CID 130356199
N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline
CID 20688277
2-[4-[2-[4-(2,5-dihexyl-4-methylphenyl)phenoxy]ethoxy]phenyl]-4-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-6-(4-methylphenyl)-1,3,5-triazine;bis(N-[4-[4-[4-(2,5-dihexyl-4-methylphenyl)phenyl]butyl]phenyl]-4-methyl-N-[4-[4-(4-methylphenyl)butyl]phenyl]aniline);2-[4-[2-[2-[[4-(2,5-dihexyl-4-methylphenyl)phenyl]methoxy]ethoxy]ethoxymethyl]phenyl]-4-(4-methylphenyl)-6-[4-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxymethyl]phenyl]-1,3,5-triazine
CID 159555018
[4-(N-(3-butylphenyl)-4-methylanilino)phenyl] prop-2-enoate
CID 88981931
1-[4-[3-(3,5-diphenylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-2,5-dioctylphenyl]-5-(4-methylphenyl)naphthalene
CID 123328178
2-(2,5-dihexyl-4-methylphenyl)-6-methylnaphthalene;methane
CID 157345850

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine (CID 58282093) is 4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine is C=C/C=C/CCCc1cccc(N(c2ccc(C)cc2)c2ccc(N(c3ccc(-c4cc(CCCCCC)c(C)cc4CCCCCC)cc3)c3cccc(CCC/C=C/C=C)c3)cc2)c1.
What is the InChIKey of 4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine?
The InChIKey is CNKBYCCZHFQLRC-JOBJLJCHSA-N. The full InChI is InChI=1S/C64H76N2/c1-7-11-15-19-21-27-53-29-25-33-62(48-53)65(58-39-35-51(5)36-40-58)60-43-45-61(46-44-60)66(63-34-26-30-54(49-63)28-22-20-16-12-8-2)59-41-37-55(38-42-59)64-50-56(31-23-17-13-9-3)52(6)47-57(64)32-24-18-14-10-4/h7-8,11-12,15-16,25-26,29-30,33-50H,1-2,9-10,13-14,17-24,27-28,31-32H2,3-6H3/b15-11+,16-12+.
What are the key properties of 4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine?
4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine has a molecular weight of 873.33 g/mol, XLogP of 19.29, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2,5-dihexyl-4-methylphenyl)phenyl]-1-N,4-N-bis[3-[(4E)-hepta-4,6-dienyl]phenyl]-1-N-(4-methylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 58282093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).