1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine

C57H54N4 — CID 140938297

IUPAC1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
SMILESCc1cccc(N(C2=CCCC=C2)c2ccc(N(C3=CC=C(N(c4ccccc4)c4cccc(C)c4)CC3)c3ccc(N(c4cccc(C)c4)C4C=CC=CC4)cc3)cc2)c1
InChIInChI=1S/C57H54N4/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57/h4-5,7-11,13-21,23-28,30-34,36-42,47H,6,12,22,29,35H2,1-3H3
InChIKeyKEEVDADGEMETFI-UHFFFAOYSA-N
MW795.09 g/mol
LogP15.54
Rot. Bonds12

About 1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine

1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine (PubChem CID 140938297) has the molecular formula C57H54N4 and a molecular weight of 795.09 g/mol. Its IUPAC name is 1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
PubChem CID140938297
Molecular FormulaC57H54N4
Molecular Weight795.09 g/mol
Exact Mass794.43
IUPAC Name1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine
SMILESCc1cccc(N(C2=CCCC=C2)c2ccc(N(C3=CC=C(N(c4ccccc4)c4cccc(C)c4)CC3)c3ccc(N(c4cccc(C)c4)C4C=CC=CC4)cc3)cc2)c1
InChIInChI=1S/C57H54N4/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57/h4-5,7-11,13-21,23-28,30-34,36-42,47H,6,12,22,29,35H2,1-3H3
InChIKeyKEEVDADGEMETFI-UHFFFAOYSA-N
XLogP15.54
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.09
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine with MolForge

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Related Compounds

1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
CID 166906979
N-[4-[4-(N-[4-[4-[N-cyclohexa-1,3-dien-1-yl-4-[4-(3-methyl-N-(3-methylcyclohexa-1,3-dien-1-yl)anilino)phenyl]anilino]phenyl]phenyl]anilino)phenyl]phenyl]-3-methyl-N-(3-methylcyclohexa-2,4-dien-1-yl)aniline
CID 154936997
N-cyclohexa-1,5-dien-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)aniline
CID 71051952
N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene
CID 145321587
N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[(E)-2-[4-(4-phenylphenyl)phenyl]ethenyl]aniline
CID 89189838
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
N-cyclohexa-2,4-dien-1-yl-4-[5-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-diphenoxyphosphorylthiophen-2-yl]-N-phenylaniline;bis(prop-1-ene)
CID 143308518
4-[7-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]-9,9-dimethylfluoren-2-yl]-2,5-dimethyl-N,N-diphenylaniline;N-cyclohexa-2,4-dien-1-yl-4-[9,9-dimethyl-7-[4-(N-phenylanilino)phenyl]fluoren-2-yl]-N-phenylaniline;4-[7-[2,5-dimethyl-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9,9-dimethylfluoren-2-yl]-2,5-dimethyl-N,N-bis(4-methylphenyl)aniline;N-[4-(9,9-dimethyl-7-phenylfluoren-2-yl)cyclohexa-1,3-dien-1-yl]-4-methyl-N-(4-methylphenyl)aniline;4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)aniline
CID 159949739
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]aniline
CID 155307171
7-N-cyclohexa-1,3-dien-1-yl-2-N-cyclohexa-1,5-dien-1-yl-9,9-dimethyl-2-N,7-N-diphenyl-2,3-dihydrofluorene-2,7-diamine
CID 70965419
3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-N-phenylaniline
CID 89122821

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine?
The IUPAC name of 1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine (CID 140938297) is 1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine?
The canonical SMILES for 1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine is Cc1cccc(N(C2=CCCC=C2)c2ccc(N(C3=CC=C(N(c4ccccc4)c4cccc(C)c4)CC3)c3ccc(N(c4cccc(C)c4)C4C=CC=CC4)cc3)cc2)c1.
What is the InChIKey of 1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine?
The InChIKey is KEEVDADGEMETFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54N4/c1-43-16-13-25-55(40-43)59(46-19-7-4-8-20-46)52-34-28-49(29-35-52)58(50-30-36-53(37-31-50)60(47-21-9-5-10-22-47)56-26-14-17-44(2)41-56)51-32-38-54(39-33-51)61(48-23-11-6-12-24-48)57-27-15-18-45(3)42-57/h4-5,7-11,13-21,23-28,30-34,36-42,47H,6,12,22,29,35H2,1-3H3.
What are the key properties of 1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine?
1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine has a molecular weight of 795.09 g/mol, XLogP of 15.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexa-2,4-dien-1-yl-4-N-[4-(N-cyclohexa-1,5-dien-1-yl-3-methylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]benzene-1,4-diamine is sourced from PubChem (CID 140938297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).