N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline

C76H95NO2Si — CID 153392981

IUPACN-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C#C[Si](C)(C)C)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(OCCCCCC)cc5)cc4)c4ccc(-c5ccc(OCCCCCC)cc5)cc4)cc3)cc21
InChIInChI=1S/C76H95NO2Si/c1-8-12-16-20-22-24-53-76(54-25-23-21-17-13-9-2)74-58-60(52-57-80(5,6)7)28-50-72(74)73-51-39-66(59-75(73)76)65-33-44-69(45-34-65)77(67-40-29-61(30-41-67)63-35-46-70(47-36-63)78-55-26-18-14-10-3)68-42-31-62(32-43-68)64-37-48-71(49-38-64)79-56-27-19-15-11-4/h28-51,58-59H,8-27,53-56H2,1-7H3
InChIKeyKTUPGLCQCFMZLE-UHFFFAOYSA-N
MW1082.69 g/mol
LogP23.07
Rot. Bonds32

About N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline

N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline (PubChem CID 153392981) has the molecular formula C76H95NO2Si and a molecular weight of 1082.69 g/mol. Its IUPAC name is N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline
PubChem CID153392981
Molecular FormulaC76H95NO2Si
Molecular Weight1082.69 g/mol
Exact Mass1081.71
IUPAC NameN-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C#C[Si](C)(C)C)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(OCCCCCC)cc5)cc4)c4ccc(-c5ccc(OCCCCCC)cc5)cc4)cc3)cc21
InChIInChI=1S/C76H95NO2Si/c1-8-12-16-20-22-24-53-76(54-25-23-21-17-13-9-2)74-58-60(52-57-80(5,6)7)28-50-72(74)73-51-39-66(59-75(73)76)65-33-44-69(45-34-65)77(67-40-29-61(30-41-67)63-35-46-70(47-36-63)78-55-26-18-14-10-3)68-42-31-62(32-43-68)64-37-48-71(49-38-64)79-56-27-19-15-11-4/h28-51,58-59H,8-27,53-56H2,1-7H3
InChIKeyKTUPGLCQCFMZLE-UHFFFAOYSA-N
XLogP23.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.69
LogP ≤ 523.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-[7-[2-(7-ethynyl-9,9-dihexylfluoren-2-yl)ethynyl]-9,9-dihexylfluoren-2-yl]ethynyl]phenyl]phenyl]ethynyl-trimethylsilane
CID 23730790
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline
CID 153392984
2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532
4-[7-(4-cyanophenyl)-9,9-dioctylfluoren-2-yl]benzonitrile
CID 102272670
2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 58961748
2,7-bis[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]fluoren-9-one
CID 171056031
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
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
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043
4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]-N,N-bis[4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]phenyl]aniline
CID 118468095

Frequently Asked Questions

What is the IUPAC name of N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline?
The IUPAC name of N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline (CID 153392981) is N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline.
What is the SMILES notation for N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline?
The canonical SMILES for N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline is CCCCCCCCC1(CCCCCCCC)c2cc(C#C[Si](C)(C)C)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(OCCCCCC)cc5)cc4)c4ccc(-c5ccc(OCCCCCC)cc5)cc4)cc3)cc21.
What is the InChIKey of N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline?
The InChIKey is KTUPGLCQCFMZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H95NO2Si/c1-8-12-16-20-22-24-53-76(54-25-23-21-17-13-9-2)74-58-60(52-57-80(5,6)7)28-50-72(74)73-51-39-66(59-75(73)76)65-33-44-69(45-34-65)77(67-40-29-61(30-41-67)63-35-46-70(47-36-63)78-55-26-18-14-10-3)68-42-31-62(32-43-68)64-37-48-71(49-38-64)79-56-27-19-15-11-4/h28-51,58-59H,8-27,53-56H2,1-7H3.
What are the key properties of N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline?
N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline has a molecular weight of 1082.69 g/mol, XLogP of 23.07, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline is sourced from PubChem (CID 153392981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).