N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine
C102H64F4N2O4 — CID 170413578
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine
SMILESC=Cc1ccc(Oc2ccc(C3(c4c(F)cccc4F)c4ccccc4-c4ccc(N(c5ccc(-c6ccc(N(c7ccc8c(c7)C(c7ccc(Oc9ccc(C=C)cc9)cc7)(c7c(F)cccc7F)c7ccccc7-8)c7ccc8oc9ccccc9c8c7)cc6)cc5)c5ccc6oc7ccccc7c6c5)cc43)cc2)cc1
InChIInChI=1S/C102H64F4N2O4/c1-3-63-27-47-75(48-28-63)109-77-51-35-67(36-52-77)101(99-91(103)21-13-22-92(99)104)87-19-9-5-15-79(87)81-55-43-73(61-89(81)101)107(71-45-57-97-85(59-71)83-17-7-11-25-95(83)111-97)69-39-31-65(32-40-69)66-33-41-70(42-34-66)108(72-46-58-98-86(60-72)84-18-8-12-26-96(84)112-98)74-44-56-82-80-16-6-10-20-88(80)102(90(82)62-74,100-93(105)23-14-24-94(100)106)68-37-53-78(54-38-68)110-76-49-29-64(4-2)30-50-76/h3-62H,1-2H2
InChIKeySKGIGVKGODISLN-UHFFFAOYSA-N
MW1457.64 g/mol
LogP28.25
Rot. Bonds17
About N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine
N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine (PubChem CID 170413578) has the molecular formula C102H64F4N2O4 and a molecular weight of 1457.64 g/mol. Its IUPAC name is N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine.
Molecular Properties
| Compound Name | N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine |
|---|---|
| PubChem CID | 170413578 |
| Molecular Formula | C102H64F4N2O4 |
| Molecular Weight | 1457.64 g/mol |
| Exact Mass | 1456.48 |
| IUPAC Name | N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine |
| SMILES | C=Cc1ccc(Oc2ccc(C3(c4c(F)cccc4F)c4ccccc4-c4ccc(N(c5ccc(-c6ccc(N(c7ccc8c(c7)C(c7ccc(Oc9ccc(C=C)cc9)cc7)(c7c(F)cccc7F)c7ccccc7-8)c7ccc8oc9ccccc9c8c7)cc6)cc5)c5ccc6oc7ccccc7c6c5)cc43)cc2)cc1 |
| InChI | InChI=1S/C102H64F4N2O4/c1-3-63-27-47-75(48-28-63)109-77-51-35-67(36-52-77)101(99-91(103)21-13-22-92(99)104)87-19-9-5-15-79(87)81-55-43-73(61-89(81)101)107(71-45-57-97-85(59-71)83-17-7-11-25-95(83)111-97)69-39-31-65(32-40-69)66-33-41-70(42-34-66)108(72-46-58-98-86(60-72)84-18-8-12-26-96(84)112-98)74-44-56-82-80-16-6-10-20-88(80)102(90(82)62-74,100-93(105)23-14-24-94(100)106)68-37-53-78(54-38-68)110-76-49-29-64(4-2)30-50-76/h3-62H,1-2H2 |
| InChIKey | SKGIGVKGODISLN-UHFFFAOYSA-N |
| XLogP | 28.25 |
| TPSA | 51.22 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 112 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1457.64 |
| LogP ≤ 5 | 28.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine?
The IUPAC name of N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine (CID 170413578) is N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine.
What is the SMILES notation for N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine?
The canonical SMILES for N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine is C=Cc1ccc(Oc2ccc(C3(c4c(F)cccc4F)c4ccccc4-c4ccc(N(c5ccc(-c6ccc(N(c7ccc8c(c7)C(c7ccc(Oc9ccc(C=C)cc9)cc7)(c7c(F)cccc7F)c7ccccc7-8)c7ccc8oc9ccccc9c8c7)cc6)cc5)c5ccc6oc7ccccc7c6c5)cc43)cc2)cc1.
What is the InChIKey of N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine?
The InChIKey is SKGIGVKGODISLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H64F4N2O4/c1-3-63-27-47-75(48-28-63)109-77-51-35-67(36-52-77)101(99-91(103)21-13-22-92(99)104)87-19-9-5-15-79(87)81-55-43-73(61-89(81)101)107(71-45-57-97-85(59-71)83-17-7-11-25-95(83)111-97)69-39-31-65(32-40-69)66-33-41-70(42-34-66)108(72-46-58-98-86(60-72)84-18-8-12-26-96(84)112-98)74-44-56-82-80-16-6-10-20-88(80)102(90(82)62-74,100-93(105)23-14-24-94(100)106)68-37-53-78(54-38-68)110-76-49-29-64(4-2)30-50-76/h3-62H,1-2H2.
What are the key properties of N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine?
N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine has a molecular weight of 1457.64 g/mol, XLogP of 28.25, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[dibenzofuran-2-yl-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]amino]phenyl]phenyl]-N-[9-(2,6-difluorophenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]dibenzofuran-2-amine is sourced from PubChem (CID 170413578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 170413578 — identifiers, structure, computed properties (public domain)
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