N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine
C59H42BrCl2N3 — CID 23594463
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine
SMILESCc1ccc(N(c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(Br)cc6)c6cccc(Cl)c6)cc5)cc4)c4cccc(Cl)c4)cc3)cc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C59H42BrCl2N3/c1-41-12-25-51(26-13-41)65(59-35-22-42-6-2-3-7-47(42)38-59)55-33-20-46(21-34-55)44-16-29-53(30-17-44)63(57-10-4-8-49(61)39-57)52-27-14-43(15-28-52)45-18-31-54(32-19-45)64(56-36-23-48(60)24-37-56)58-11-5-9-50(62)40-58/h2-40H,1H3
InChIKeyHMXARVQYKYUQHT-UHFFFAOYSA-N
MW943.82 g/mol
LogP18.96
Rot. Bonds11
About N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine
N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine (PubChem CID 23594463) has the molecular formula C59H42BrCl2N3 and a molecular weight of 943.82 g/mol. Its IUPAC name is N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine.
Molecular Properties
| Compound Name | N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine |
|---|---|
| PubChem CID | 23594463 |
| Molecular Formula | C59H42BrCl2N3 |
| Molecular Weight | 943.82 g/mol |
| Exact Mass | 941.19 |
| IUPAC Name | N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine |
| SMILES | Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(Br)cc6)c6cccc(Cl)c6)cc5)cc4)c4cccc(Cl)c4)cc3)cc2)c2ccc3ccccc3c2)cc1 |
| InChI | InChI=1S/C59H42BrCl2N3/c1-41-12-25-51(26-13-41)65(59-35-22-42-6-2-3-7-47(42)38-59)55-33-20-46(21-34-55)44-16-29-53(30-17-44)63(57-10-4-8-49(61)39-57)52-27-14-43(15-28-52)45-18-31-54(32-19-45)64(56-36-23-48(60)24-37-56)58-11-5-9-50(62)40-58/h2-40H,1H3 |
| InChIKey | HMXARVQYKYUQHT-UHFFFAOYSA-N |
| XLogP | 18.96 |
| TPSA | 9.72 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 3 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 65 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 943.82 |
| LogP ≤ 5 | 18.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine?
The IUPAC name of N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine (CID 23594463) is N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine.
What is the SMILES notation for N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine?
The canonical SMILES for N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine is Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(-c5ccc(N(c6ccc(Br)cc6)c6cccc(Cl)c6)cc5)cc4)c4cccc(Cl)c4)cc3)cc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine?
The InChIKey is HMXARVQYKYUQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42BrCl2N3/c1-41-12-25-51(26-13-41)65(59-35-22-42-6-2-3-7-47(42)38-59)55-33-20-46(21-34-55)44-16-29-53(30-17-44)63(57-10-4-8-49(61)39-57)52-27-14-43(15-28-52)45-18-31-54(32-19-45)64(56-36-23-48(60)24-37-56)58-11-5-9-50(62)40-58/h2-40H,1H3.
What are the key properties of N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine?
N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine has a molecular weight of 943.82 g/mol, XLogP of 18.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[4-(4-bromo-N-(3-chlorophenyl)anilino)phenyl]-N-(3-chlorophenyl)anilino]phenyl]phenyl]-N-(4-methylphenyl)naphthalen-2-amine is sourced from PubChem (CID 23594463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 23594463 — identifiers, structure, computed properties (public domain)
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