N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine

C71H70Br2N2 — CID 153435519

IUPACN-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(Br)cc4)c4ccccc4-c4ccccc4)cc3)ccc2-c2ccc(N(c3ccc(Br)cc3)c3cccc(-c4ccccc4)c3)cc21
InChIInChI=1S/C71H70Br2N2/c1-3-5-7-9-11-21-48-71(49-22-12-10-8-6-4-2)68-51-57(54-32-39-61(40-33-54)75(62-43-37-59(73)38-44-62)70-31-20-19-30-65(70)55-26-17-14-18-27-55)34-46-66(68)67-47-45-64(52-69(67)71)74(60-41-35-58(72)36-42-60)63-29-23-28-56(50-63)53-24-15-13-16-25-53/h13-20,23-47,50-52H,3-12,21-22,48-49H2,1-2H3
InChIKeyIQMSGWCYLWOWRU-UHFFFAOYSA-N
MW1111.16 g/mol
LogP22.92
Rot. Bonds23

About N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine

N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine (PubChem CID 153435519) has the molecular formula C71H70Br2N2 and a molecular weight of 1111.16 g/mol. Its IUPAC name is N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine
PubChem CID153435519
Molecular FormulaC71H70Br2N2
Molecular Weight1111.16 g/mol
Exact Mass1108.39
IUPAC NameN-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(Br)cc4)c4ccccc4-c4ccccc4)cc3)ccc2-c2ccc(N(c3ccc(Br)cc3)c3cccc(-c4ccccc4)c3)cc21
InChIInChI=1S/C71H70Br2N2/c1-3-5-7-9-11-21-48-71(49-22-12-10-8-6-4-2)68-51-57(54-32-39-61(40-33-54)75(62-43-37-59(73)38-44-62)70-31-20-19-30-65(70)55-26-17-14-18-27-55)34-46-66(68)67-47-45-64(52-69(67)71)74(60-41-35-58(72)36-42-60)63-29-23-28-56(50-63)53-24-15-13-16-25-53/h13-20,23-47,50-52H,3-12,21-22,48-49H2,1-2H3
InChIKeyIQMSGWCYLWOWRU-UHFFFAOYSA-N
XLogP22.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.16
LogP ≤ 522.92
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

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-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
N-[4-(4-bromophenyl)phenyl]-2-phenyl-N-(3-phenylphenyl)aniline
CID 142746533
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
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
9,9-dimethyl-7-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-7-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-7-(2-phenylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 159012836
4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160683905
7-butan-2-yl-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-N-phenylfluoren-2-amine
CID 126629992
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine?
The IUPAC name of N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine (CID 153435519) is N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine?
The canonical SMILES for N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccc(Br)cc4)c4ccccc4-c4ccccc4)cc3)ccc2-c2ccc(N(c3ccc(Br)cc3)c3cccc(-c4ccccc4)c3)cc21.
What is the InChIKey of N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine?
The InChIKey is IQMSGWCYLWOWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H70Br2N2/c1-3-5-7-9-11-21-48-71(49-22-12-10-8-6-4-2)68-51-57(54-32-39-61(40-33-54)75(62-43-37-59(73)38-44-62)70-31-20-19-30-65(70)55-26-17-14-18-27-55)34-46-66(68)67-47-45-64(52-69(67)71)74(60-41-35-58(72)36-42-60)63-29-23-28-56(50-63)53-24-15-13-16-25-53/h13-20,23-47,50-52H,3-12,21-22,48-49H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine?
N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine has a molecular weight of 1111.16 g/mol, XLogP of 22.92, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine is sourced from PubChem (CID 153435519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).