9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine

C77H73N3 — CID 59470044

IUPAC9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3ccc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc21
InChIInChI=1S/C77H73N3/c1-3-5-7-23-57-77(58-24-8-6-4-2)75-34-22-21-33-73(75)74-56-55-72(59-76(74)77)80(70-51-43-62(44-52-70)37-35-60-39-47-68(48-40-60)78(64-25-13-9-14-26-64)65-27-15-10-16-28-65)71-53-45-63(46-54-71)38-36-61-41-49-69(50-42-61)79(66-29-17-11-18-30-66)67-31-19-12-20-32-67/h9-22,25-56,59H,3-8,23-24,57-58H2,1-2H3
InChIKeyNBYWVOBDOMVZCH-UHFFFAOYSA-N
MW1040.45 g/mol
LogP22.64
Rot. Bonds23

About 9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine

9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine (PubChem CID 59470044) has the molecular formula C77H73N3 and a molecular weight of 1040.45 g/mol. Its IUPAC name is 9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine.

Molecular Properties

Compound Name9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
PubChem CID59470044
Molecular FormulaC77H73N3
Molecular Weight1040.45 g/mol
Exact Mass1039.58
IUPAC Name9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3ccc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc21
InChIInChI=1S/C77H73N3/c1-3-5-7-23-57-77(58-24-8-6-4-2)75-34-22-21-33-73(75)74-56-55-72(59-76(74)77)80(70-51-43-62(44-52-70)37-35-60-39-47-68(48-40-60)78(64-25-13-9-14-26-64)65-27-15-10-16-28-65)71-53-45-63(46-54-71)38-36-61-41-49-69(50-42-61)79(66-29-17-11-18-30-66)67-31-19-12-20-32-67/h9-22,25-56,59H,3-8,23-24,57-58H2,1-2H3
InChIKeyNBYWVOBDOMVZCH-UHFFFAOYSA-N
XLogP22.64
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.45
LogP ≤ 522.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9,9-dibutyl-7-[(E)-2-[4-[(E)-2-(9,9-dibutylfluoren-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 101407197
9,9-dihexyl-N,N-diphenyl-7-[(E)-2-pyridin-4-ylethenyl]fluoren-2-amine
CID 102507465
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305
[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
CID 58389511
4-[(E)-2-[9,9-dihexyl-7-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]fluoren-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 102326993

Frequently Asked Questions

What is the IUPAC name of 9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine?
The IUPAC name of 9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine (CID 59470044) is 9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine.
What is the SMILES notation for 9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine?
The canonical SMILES for 9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3ccc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c3ccc(C=Cc4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc21.
What is the InChIKey of 9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine?
The InChIKey is NBYWVOBDOMVZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H73N3/c1-3-5-7-23-57-77(58-24-8-6-4-2)75-34-22-21-33-73(75)74-56-55-72(59-76(74)77)80(70-51-43-62(44-52-70)37-35-60-39-47-68(48-40-60)78(64-25-13-9-14-26-64)65-27-15-10-16-28-65)71-53-45-63(46-54-71)38-36-61-41-49-69(50-42-61)79(66-29-17-11-18-30-66)67-31-19-12-20-32-67/h9-22,25-56,59H,3-8,23-24,57-58H2,1-2H3.
What are the key properties of 9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine?
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine has a molecular weight of 1040.45 g/mol, XLogP of 22.64, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine is sourced from PubChem (CID 59470044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).