N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine

C57H63NS — CID 58793307

IUPACN-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(C)s5)cc4)c4cccc5ccccc45)cc3)cc21
InChIInChI=1S/C57H63NS/c1-5-7-9-11-13-17-38-57(39-18-14-12-10-8-6-2)53-40-42(3)24-35-51(53)52-36-30-47(41-54(52)57)44-26-31-48(32-27-44)58(55-23-19-21-45-20-15-16-22-50(45)55)49-33-28-46(29-34-49)56-37-25-43(4)59-56/h15-16,19-37,40-41H,5-14,17-18,38-39H2,1-4H3
InChIKeyLJIAAZPBYXRSGR-UHFFFAOYSA-N
MW794.21 g/mol
LogP18.09
Rot. Bonds19

About N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine

N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine (PubChem CID 58793307) has the molecular formula C57H63NS and a molecular weight of 794.21 g/mol. Its IUPAC name is N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine.

Molecular Properties

Compound NameN-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine
PubChem CID58793307
Molecular FormulaC57H63NS
Molecular Weight794.21 g/mol
Exact Mass793.47
IUPAC NameN-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(C)s5)cc4)c4cccc5ccccc45)cc3)cc21
InChIInChI=1S/C57H63NS/c1-5-7-9-11-13-17-38-57(39-18-14-12-10-8-6-2)53-40-42(3)24-35-51(53)52-36-30-47(41-54(52)57)44-26-31-48(32-27-44)58(55-23-19-21-45-20-15-16-22-50(45)55)49-33-28-46(29-34-49)56-37-25-43(4)59-56/h15-16,19-37,40-41H,5-14,17-18,38-39H2,1-4H3
InChIKeyLJIAAZPBYXRSGR-UHFFFAOYSA-N
XLogP18.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.21
LogP ≤ 518.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965
N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline
CID 59431360
2-fluoranthen-2-yl-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[5-(5-methylthiophen-2-yl)thiophen-2-yl]pyrimidine
CID 118345757
N-[4-[4-[bis(9,9-dibutyl-7-methylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 177287838
N,N-dibenzyl-9,9-didodecyl-7-(5-methylthiophen-2-yl)fluoren-2-amine
CID 118066966
2-(4,6-diphenylpyrimidin-2-yl)-4-(7-methyl-9,9-dioctylfluoren-2-yl)-6-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]pyrimidine
CID 118345393
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
CID 58500683
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2,3-di(dibenzofuran-3-yl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500640

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine?
The IUPAC name of N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine (CID 58793307) is N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine.
What is the SMILES notation for N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine?
The canonical SMILES for N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(C)s5)cc4)c4cccc5ccccc45)cc3)cc21.
What is the InChIKey of N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine?
The InChIKey is LJIAAZPBYXRSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63NS/c1-5-7-9-11-13-17-38-57(39-18-14-12-10-8-6-2)53-40-42(3)24-35-51(53)52-36-30-47(41-54(52)57)44-26-31-48(32-27-44)58(55-23-19-21-45-20-15-16-22-50(45)55)49-33-28-46(29-34-49)56-37-25-43(4)59-56/h15-16,19-37,40-41H,5-14,17-18,38-39H2,1-4H3.
What are the key properties of N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine?
N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine has a molecular weight of 794.21 g/mol, XLogP of 18.09, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-N-[4-(5-methylthiophen-2-yl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 58793307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).