About N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline
N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline (PubChem CID 87103223) has the molecular formula C102H98Br2N2
and a molecular weight of 1511.73 g/mol. Its IUPAC name is N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline.
Molecular Properties
| Compound Name | N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline |
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| PubChem CID | 87103223 |
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| Molecular Formula | C102H98Br2N2 |
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| Molecular Weight | 1511.73 g/mol |
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| Exact Mass | 1508.61 |
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| IUPAC Name | N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline |
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| SMILES | CCCCCCCCc1ccc(-c2ccc(N(c3ccc(-c4ccc(Br)cc4)cc3)c3ccc(-c4cc(C)c(-c5c(C)cc(-c6ccc(N(c7ccc(-c8ccc(Br)cc8)cc7)c7ccc(-c8ccc(C(C)CCCCCC)cc8)c(CC)c7)cc6)c6ccccc56)c5ccccc45)cc3)cc2CC)cc1 |
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| InChI | InChI=1S/C102H98Br2N2/c1-8-12-14-16-17-19-25-73-30-32-81(33-31-73)93-64-62-91(68-74(93)10-3)105(87-54-42-79(43-55-87)77-38-50-85(103)51-39-77)89-58-46-83(47-59-89)99-66-71(6)101(97-28-22-20-26-95(97)99)102-72(7)67-100(96-27-21-23-29-98(96)102)84-48-60-90(61-49-84)106(88-56-44-80(45-57-88)78-40-52-86(104)53-41-78)92-63-65-94(75(11-4)69-92)82-36-34-76(35-37-82)70(5)24-18-15-13-9-2/h20-23,26-70H,8-19,24-25H2,1-7H3 |
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| InChIKey | NSANCZRKZHGKOD-UHFFFAOYSA-N |
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| XLogP | 31.85 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 106 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1511.73 |
| LogP ≤ 5 | 31.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline?
The IUPAC name of N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline (CID 87103223) is N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline.
What is the SMILES notation for N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline?
The canonical SMILES for N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline is CCCCCCCCc1ccc(-c2ccc(N(c3ccc(-c4ccc(Br)cc4)cc3)c3ccc(-c4cc(C)c(-c5c(C)cc(-c6ccc(N(c7ccc(-c8ccc(Br)cc8)cc7)c7ccc(-c8ccc(C(C)CCCCCC)cc8)c(CC)c7)cc6)c6ccccc56)c5ccccc45)cc3)cc2CC)cc1.
What is the InChIKey of N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline?
The InChIKey is NSANCZRKZHGKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H98Br2N2/c1-8-12-14-16-17-19-25-73-30-32-81(33-31-73)93-64-62-91(68-74(93)10-3)105(87-54-42-79(43-55-87)77-38-50-85(103)51-39-77)89-58-46-83(47-59-89)99-66-71(6)101(97-28-22-20-26-95(97)99)102-72(7)67-100(96-27-21-23-29-98(96)102)84-48-60-90(61-49-84)106(88-56-44-80(45-57-88)78-40-52-86(104)53-41-78)92-63-65-94(75(11-4)69-92)82-36-34-76(35-37-82)70(5)24-18-15-13-9-2/h20-23,26-70H,8-19,24-25H2,1-7H3.
What are the key properties of N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline?
N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline has a molecular weight of 1511.73 g/mol, XLogP of 31.85, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[4-[4-(4-bromophenyl)-N-[3-ethyl-4-(4-octan-2-ylphenyl)phenyl]anilino]phenyl]-2-methylnaphthalen-1-yl]-3-methylnaphthalen-1-yl]phenyl]-N-[4-(4-bromophenyl)phenyl]-3-ethyl-4-(4-octylphenyl)aniline is sourced from PubChem (CID 87103223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).