N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline
C58H55N — CID 156827085
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline
SMILESC=C/C=C(\C=C/CC)c1ccc(N(c2cccc(-c3ccc4c(c3)-c3ccccc3C4(C)C)c2)c2cccc(-c3cccc(-c4ccccc4C(C)CC)c3C)c2)cc1
InChIInChI=1S/C58H55N/c1-8-11-20-42(19-9-2)43-31-34-47(35-32-43)59(48-23-16-21-44(37-48)45-33-36-57-55(39-45)54-27-14-15-30-56(54)58(57,6)7)49-24-17-22-46(38-49)51-28-18-29-52(41(51)5)53-26-13-12-25-50(53)40(4)10-3/h9,11-40H,2,8,10H2,1,3-7H3/b20-11-,42-19+
InChIKeyNDIOOOWNSWOUGM-NLMQWMQKSA-N
MW766.09 g/mol
LogP16.82
Rot. Bonds12
About N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline
N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline (PubChem CID 156827085) has the molecular formula C58H55N and a molecular weight of 766.09 g/mol. Its IUPAC name is N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline.
Molecular Properties
| Compound Name | N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline |
|---|---|
| PubChem CID | 156827085 |
| Molecular Formula | C58H55N |
| Molecular Weight | 766.09 g/mol |
| Exact Mass | 765.43 |
| IUPAC Name | N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline |
| SMILES | C=C/C=C(\C=C/CC)c1ccc(N(c2cccc(-c3ccc4c(c3)-c3ccccc3C4(C)C)c2)c2cccc(-c3cccc(-c4ccccc4C(C)CC)c3C)c2)cc1 |
| InChI | InChI=1S/C58H55N/c1-8-11-20-42(19-9-2)43-31-34-47(35-32-43)59(48-23-16-21-44(37-48)45-33-36-57-55(39-45)54-27-14-15-30-56(54)58(57,6)7)49-24-17-22-46(38-49)51-28-18-29-52(41(51)5)53-26-13-12-25-50(53)40(4)10-3/h9,11-40H,2,8,10H2,1,3-7H3/b20-11-,42-19+ |
| InChIKey | NDIOOOWNSWOUGM-NLMQWMQKSA-N |
| XLogP | 16.82 |
| TPSA | 3.24 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 1 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 59 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 766.09 |
| LogP ≤ 5 | 16.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline?
The IUPAC name of N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline (CID 156827085) is N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline.
What is the SMILES notation for N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline?
The canonical SMILES for N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline is C=C/C=C(\C=C/CC)c1ccc(N(c2cccc(-c3ccc4c(c3)-c3ccccc3C4(C)C)c2)c2cccc(-c3cccc(-c4ccccc4C(C)CC)c3C)c2)cc1.
What is the InChIKey of N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline?
The InChIKey is NDIOOOWNSWOUGM-NLMQWMQKSA-N. The full InChI is InChI=1S/C58H55N/c1-8-11-20-42(19-9-2)43-31-34-47(35-32-43)59(48-23-16-21-44(37-48)45-33-36-57-55(39-45)54-27-14-15-30-56(54)58(57,6)7)49-24-17-22-46(38-49)51-28-18-29-52(41(51)5)53-26-13-12-25-50(53)40(4)10-3/h9,11-40H,2,8,10H2,1,3-7H3/b20-11-,42-19+.
What are the key properties of N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline?
N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline has a molecular weight of 766.09 g/mol, XLogP of 16.82, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-butan-2-ylphenyl)-2-methylphenyl]phenyl]-3-(9,9-dimethylfluoren-3-yl)-N-[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]phenyl]aniline is sourced from PubChem (CID 156827085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156827085 — identifiers, structure, computed properties (public domain)
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