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

C57H54N4 — CID 123929394

IUPAC1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine
SMILESC=C(CCC=CC)N(c1ccccc1)c1ccc(N(c2ccc(N(C3=CCCC=C3)c3cccc(C)c3)cc2)c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C57H54N4/c1-5-6-10-21-46(4)58(47-22-11-7-12-23-47)50-30-32-51(33-31-50)59(52-34-38-54(39-35-52)60(48-24-13-8-14-25-48)56-28-17-19-44(2)42-56)53-36-40-55(41-37-53)61(49-26-15-9-16-27-49)57-29-18-20-45(3)43-57/h5-8,11-15,17-20,22-43H,4,9-10,16,21H2,1-3H3
InChIKeyRGSAEHVWMWQHMN-UHFFFAOYSA-N
MW795.09 g/mol
LogP16.62
Rot. Bonds15

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

1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine (PubChem CID 123929394) has the molecular formula C57H54N4 and a molecular weight of 795.09 g/mol. Its IUPAC name is 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine
PubChem CID123929394
Molecular FormulaC57H54N4
Molecular Weight795.09 g/mol
Exact Mass794.43
IUPAC Name1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine
SMILESC=C(CCC=CC)N(c1ccccc1)c1ccc(N(c2ccc(N(C3=CCCC=C3)c3cccc(C)c3)cc2)c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C57H54N4/c1-5-6-10-21-46(4)58(47-22-11-7-12-23-47)50-30-32-51(33-31-50)59(52-34-38-54(39-35-52)60(48-24-13-8-14-25-48)56-28-17-19-44(2)42-56)53-36-40-55(41-37-53)61(49-26-15-9-16-27-49)57-29-18-20-45(3)43-57/h5-8,11-15,17-20,22-43H,4,9-10,16,21H2,1-3H3
InChIKeyRGSAEHVWMWQHMN-UHFFFAOYSA-N
XLogP16.62
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.09
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-1-N-[4-(N-[(2Z,4E)-hepta-2,4-dien-4-yl]anilino)phenyl]-2-methyl-1-N,4-N-bis[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
CID 143493308
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
N-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]aniline;bis(2-methylcyclohexa-1,3-diene);1-methyl-4-(4-methylphenyl)benzene;toluene
CID 143613345
4-N-(3-methylcyclohepta-1,3,6-trien-1-yl)-1-N,1-N-bis[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 145380915
6-[4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-N-[4-[4-[4-[4-[cyclohexa-1,5-dien-1-yl-[(2E,4Z)-hexa-2,4-dien-3-yl]amino]phenyl]-N-(2,3,4,5,6-pentahydroxyphenyl)anilino]phenyl]phenyl]anilino]benzene-1,2,3,4,5-pentol
CID 145167136
N-cyclohexa-1,5-dien-1-yl-N-phenyl-6-[(E)-2-[6-(N-phenylanilino)naphthalen-2-yl]ethenyl]naphthalen-2-amine
CID 145410466
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
N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 145117481
N-cyclohexa-1,5-dien-1-yl-N-[(3E)-penta-1,3-dien-3-yl]aniline
CID 142973310
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine (CID 123929394) is 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine is C=C(CCC=CC)N(c1ccccc1)c1ccc(N(c2ccc(N(C3=CCCC=C3)c3cccc(C)c3)cc2)c2ccc(N(c3ccccc3)c3cccc(C)c3)cc2)cc1.
What is the InChIKey of 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine?
The InChIKey is RGSAEHVWMWQHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54N4/c1-5-6-10-21-46(4)58(47-22-11-7-12-23-47)50-30-32-51(33-31-50)59(52-34-38-54(39-35-52)60(48-24-13-8-14-25-48)56-28-17-19-44(2)42-56)53-36-40-55(41-37-53)61(49-26-15-9-16-27-49)57-29-18-20-45(3)43-57/h5-8,11-15,17-20,22-43H,4,9-10,16,21H2,1-3H3.
What are the key properties of 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine?
1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine has a molecular weight of 795.09 g/mol, XLogP of 16.62, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-(N-hepta-1,5-dien-2-ylanilino)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 123929394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).