4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine

C90H68N4 — CID 144761756

IUPAC4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C90H68N4/c1-3-26-67(4-2)71-41-53-83(54-42-71)93(84-55-43-72(44-56-84)68-27-12-5-13-28-68)89-65-88(76-51-63-82(64-52-76)92(79-37-22-10-23-38-79)80-39-24-11-25-40-80)90(66-87(89)75-49-61-81(62-50-75)91(77-33-18-8-19-34-77)78-35-20-9-21-36-78)94(85-57-45-73(46-58-85)69-29-14-6-15-30-69)86-59-47-74(48-60-86)70-31-16-7-17-32-70/h3-66H,1-2H2/b67-26+
InChIKeyRGXHBKNGCHLHPM-TWNCDITHSA-N
MW1205.56 g/mol
LogP25.66
Rot. Bonds20

About 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine

4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 144761756) has the molecular formula C90H68N4 and a molecular weight of 1205.56 g/mol. Its IUPAC name is 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine
PubChem CID144761756
Molecular FormulaC90H68N4
Molecular Weight1205.56 g/mol
Exact Mass1204.54
IUPAC Name4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C90H68N4/c1-3-26-67(4-2)71-41-53-83(54-42-71)93(84-55-43-72(44-56-84)68-27-12-5-13-28-68)89-65-88(76-51-63-82(64-52-76)92(79-37-22-10-23-38-79)80-39-24-11-25-40-80)90(66-87(89)75-49-61-81(62-50-75)91(77-33-18-8-19-34-77)78-35-20-9-21-36-78)94(85-57-45-73(46-58-85)69-29-14-6-15-30-69)86-59-47-74(48-60-86)70-31-16-7-17-32-70/h3-66H,1-2H2/b67-26+
InChIKeyRGXHBKNGCHLHPM-TWNCDITHSA-N
XLogP25.66
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001205.56
LogP ≤ 525.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine with MolForge

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Related Compounds

2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline
CID 160604263
N-[4-[10-[5-[10-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]anthracen-9-yl]naphthalen-1-yl]anthracen-9-yl]phenyl]-N,4-diphenylaniline
CID 143567046
[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid
CID 170567798
2,3,4,5,6-pentadeuterio-N-[4-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)anilino]phenyl]phenyl]-N-(4-phenylphenyl)aniline;2,3,4,5,6-pentadeuterio-N-[4-[4-(2,3,4,5,6-pentadeuterio-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)anilino)phenyl]phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline;2,3,5,6-tetradeuterio-N-phenyl-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]aniline
CID 160604262
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-10,10,12,12-tetramethyl-4-phenyl-N-(4-phenylphenyl)indeno[2,1-b]fluoren-8-amine
CID 142541092
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine
CID 143685031
1-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenanthren-4-ol
CID 144913860
5-[9-(3,5-diphenylphenyl)-2,7-dimethylfluoren-9-yl]-3-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine
CID 87412480
1-N,3-N,4,6-tetraphenyl-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 118603843
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-1-N-methyl-1-N-perylen-3-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 143685187
(Z)-but-2-ene;3-[2-(4-dibenzofuran-4-ylphenyl)-3-[3-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-4-phenylanilino)phenyl]phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 144565279

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine (CID 144761756) is 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine?
The InChIKey is RGXHBKNGCHLHPM-TWNCDITHSA-N. The full InChI is InChI=1S/C90H68N4/c1-3-26-67(4-2)71-41-53-83(54-42-71)93(84-55-43-72(44-56-84)68-27-12-5-13-28-68)89-65-88(76-51-63-82(64-52-76)92(79-37-22-10-23-38-79)80-39-24-11-25-40-80)90(66-87(89)75-49-61-81(62-50-75)91(77-33-18-8-19-34-77)78-35-20-9-21-36-78)94(85-57-45-73(46-58-85)69-29-14-6-15-30-69)86-59-47-74(48-60-86)70-31-16-7-17-32-70/h3-66H,1-2H2/b67-26+.
What are the key properties of 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine?
4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 1205.56 g/mol, XLogP of 25.66, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 144761756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).