N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline

C91H98N4 — CID 122204553

IUPACN-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(-c3ccc(/N=C(\C=C(/Nc4ccccc4)c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(/N=C(\C=C(/Nc4ccccc4)c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C91H98N4/c1-3-5-7-9-11-13-15-17-19-39-65-91(66-40-20-18-16-14-12-10-8-6-4-2)85-67-77(71-53-59-81(60-54-71)94-89(75-45-31-23-32-46-75)69-87(73-41-27-21-28-42-73)92-79-49-35-25-36-50-79)57-63-83(85)84-64-58-78(68-86(84)91)72-55-61-82(62-56-72)95-90(76-47-33-24-34-48-76)70-88(74-43-29-22-30-44-74)93-80-51-37-26-38-52-80/h21-38,41-64,67-70,92-93H,3-20,39-40,65-66H2,1-2H3/b87-69-,88-70-,94-89+,95-90+
InChIKeyYHYYDWJEYAOLJH-XJSVNTQESA-N
MW1247.81 g/mol
LogP26.46
Rot. Bonds36

About N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline

N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline (PubChem CID 122204553) has the molecular formula C91H98N4 and a molecular weight of 1247.81 g/mol. Its IUPAC name is N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline.

Molecular Properties

Compound NameN-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline
PubChem CID122204553
Molecular FormulaC91H98N4
Molecular Weight1247.81 g/mol
Exact Mass1246.78
IUPAC NameN-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline
SMILESCCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(-c3ccc(/N=C(\C=C(/Nc4ccccc4)c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(/N=C(\C=C(/Nc4ccccc4)c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C91H98N4/c1-3-5-7-9-11-13-15-17-19-39-65-91(66-40-20-18-16-14-12-10-8-6-4-2)85-67-77(71-53-59-81(60-54-71)94-89(75-45-31-23-32-46-75)69-87(73-41-27-21-28-42-73)92-79-49-35-25-36-50-79)57-63-83(85)84-64-58-78(68-86(84)91)72-55-61-82(62-56-72)95-90(76-47-33-24-34-48-76)70-88(74-43-29-22-30-44-74)93-80-51-37-26-38-52-80/h21-38,41-64,67-70,92-93H,3-20,39-40,65-66H2,1-2H3/b87-69-,88-70-,94-89+,95-90+
InChIKeyYHYYDWJEYAOLJH-XJSVNTQESA-N
XLogP26.46
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.81
LogP ≤ 526.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline with MolForge

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Related Compounds

N-[7-[7-[7-(benzhydrylideneamino)-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-9,9-dioctylfluoren-2-yl]-1,1-diphenylmethanimine
CID 102221479
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
4-[7-(4-benzylphenyl)-9,9-dioctylfluoren-2-yl]-N-phenylaniline
CID 58371037
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
4-[4-[7-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9,9-diheptylfluoren-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 89022451
2-[4-[9,9-dihexyl-7-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]fluoren-2-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 101441891
2,7-bis(9,9-dihexylfluoren-2-yl)-N-phenylfluoren-9-imine
CID 102042336
N-[4-[4-[4-[4-[4-[(9,9-dihexylfluoren-2-yl)amino]phenyl]phenyl]phenyl]phenyl]phenyl]-9-hexyl-9-pentylfluoren-2-amine
CID 144821084

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline?
The IUPAC name of N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline (CID 122204553) is N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline.
What is the SMILES notation for N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline?
The canonical SMILES for N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(-c3ccc(/N=C(\C=C(/Nc4ccccc4)c4ccccc4)c4ccccc4)cc3)ccc2-c2ccc(-c3ccc(/N=C(\C=C(/Nc4ccccc4)c4ccccc4)c4ccccc4)cc3)cc21.
What is the InChIKey of N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline?
The InChIKey is YHYYDWJEYAOLJH-XJSVNTQESA-N. The full InChI is InChI=1S/C91H98N4/c1-3-5-7-9-11-13-15-17-19-39-65-91(66-40-20-18-16-14-12-10-8-6-4-2)85-67-77(71-53-59-81(60-54-71)94-89(75-45-31-23-32-46-75)69-87(73-41-27-21-28-42-73)92-79-49-35-25-36-50-79)57-63-83(85)84-64-58-78(68-86(84)91)72-55-61-82(62-56-72)95-90(76-47-33-24-34-48-76)70-88(74-43-29-22-30-44-74)93-80-51-37-26-38-52-80/h21-38,41-64,67-70,92-93H,3-20,39-40,65-66H2,1-2H3/b87-69-,88-70-,94-89+,95-90+.
What are the key properties of N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline?
N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline has a molecular weight of 1247.81 g/mol, XLogP of 26.46, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[7-[4-[[(Z)-3-anilino-1,3-diphenylprop-2-enylidene]amino]phenyl]-9,9-didodecylfluoren-2-yl]phenyl]imino-1,3-diphenylprop-1-enyl]aniline is sourced from PubChem (CID 122204553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).