2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene
C85H68 — CID 123247507
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene
SMILESCc1cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(-c7ccc(-c8ccc9ccc%10c%11c9c8CC=C%11CC=C%10)cc7)cc6)ccc4-5)ccc2-3)ccc1-c1ccc2c3c4c(ccc13)C=C(C(C)(C)C)CC4=CC2
InChIInChI=1S/C85H68/c1-49-42-58(27-33-66(49)68-35-25-57-22-23-63-43-65(83(2,3)4)44-64-32-41-74(68)82(57)80(63)64)60-29-37-70-72-39-31-62(48-78(72)85(7,8)76(70)46-60)61-30-38-71-69-36-28-59(45-75(69)84(5,6)77(71)47-61)52-14-12-50(13-15-52)51-16-18-53(19-17-51)67-34-24-56-21-20-54-10-9-11-55-26-40-73(67)81(56)79(54)55/h9-10,12-21,23-39,41-42,44-48H,11,22,40,43H2,1-8H3
InChIKeyKAOKGHGIDGFOBP-UHFFFAOYSA-N
MW1089.48 g/mol
LogP23.05
Rot. Bonds6
About 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene
2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene (PubChem CID 123247507) has the molecular formula C85H68 and a molecular weight of 1089.48 g/mol. Its IUPAC name is 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene.
Molecular Properties
| Compound Name | 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene |
|---|---|
| PubChem CID | 123247507 |
| Molecular Formula | C85H68 |
| Molecular Weight | 1089.48 g/mol |
| Exact Mass | 1088.53 |
| IUPAC Name | 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene |
| SMILES | Cc1cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(-c7ccc(-c8ccc9ccc%10c%11c9c8CC=C%11CC=C%10)cc7)cc6)ccc4-5)ccc2-3)ccc1-c1ccc2c3c4c(ccc13)C=C(C(C)(C)C)CC4=CC2 |
| InChI | InChI=1S/C85H68/c1-49-42-58(27-33-66(49)68-35-25-57-22-23-63-43-65(83(2,3)4)44-64-32-41-74(68)82(57)80(63)64)60-29-37-70-72-39-31-62(48-78(72)85(7,8)76(70)46-60)61-30-38-71-69-36-28-59(45-75(69)84(5,6)77(71)47-61)52-14-12-50(13-15-52)51-16-18-53(19-17-51)67-34-24-56-21-20-54-10-9-11-55-26-40-73(67)81(56)79(54)55/h9-10,12-21,23-39,41-42,44-48H,11,22,40,43H2,1-8H3 |
| InChIKey | KAOKGHGIDGFOBP-UHFFFAOYSA-N |
| XLogP | 23.05 |
| TPSA | 0.00 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | |
| Rotatable Bonds | 6 |
| Heavy Atoms | 85 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1089.48 |
| LogP ≤ 5 | 23.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Frequently Asked Questions
What is the IUPAC name of 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene?
The IUPAC name of 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene (CID 123247507) is 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene.
What is the SMILES notation for 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene?
The canonical SMILES for 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene is Cc1cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(-c7ccc(-c8ccc9ccc%10c%11c9c8CC=C%11CC=C%10)cc7)cc6)ccc4-5)ccc2-3)ccc1-c1ccc2c3c4c(ccc13)C=C(C(C)(C)C)CC4=CC2.
What is the InChIKey of 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene?
The InChIKey is KAOKGHGIDGFOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H68/c1-49-42-58(27-33-66(49)68-35-25-57-22-23-63-43-65(83(2,3)4)44-64-32-41-74(68)82(57)80(63)64)60-29-37-70-72-39-31-62(48-78(72)85(7,8)76(70)46-60)61-30-38-71-69-36-28-59(45-75(69)84(5,6)77(71)47-61)52-14-12-50(13-15-52)51-16-18-53(19-17-51)67-34-24-56-21-20-54-10-9-11-55-26-40-73(67)81(56)79(54)55/h9-10,12-21,23-39,41-42,44-48H,11,22,40,43H2,1-8H3.
What are the key properties of 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene?
2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene has a molecular weight of 1089.48 g/mol, XLogP of 23.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[4-[7-[7-[4-[4-(8,10-dihydropyren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-2-methylphenyl]-1,9-dihydropyrene is sourced from PubChem (CID 123247507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123247507 — identifiers, structure, computed properties (public domain)
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