2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole
C72H80N4O — CID 159064823
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILESCC(C)(C)C1=C(C(C)(C)C)N(c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2)CN1c1cc(Oc2cc(C(C)(C)C)c3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2ccccc2)c1
InChIInChI=1S/C72H80N4O/c1-67(2,3)52-36-37-73-63(43-52)76-61-35-27-26-34-59(61)64-60(68(4,5)6)45-58(46-62(64)76)77-57-39-49(48-28-20-17-21-29-48)38-55(44-57)74-47-75(66(70(10,11)12)65(74)69(7,8)9)56-41-53(71(13,14)50-30-22-18-23-31-50)40-54(42-56)72(15,16)51-32-24-19-25-33-51/h17-46H,47H2,1-16H3
InChIKeyVKITXQXSMFIDRB-UHFFFAOYSA-N
MW1017.46 g/mol
LogP19.47
Rot. Bonds10
About 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 159064823) has the molecular formula C72H80N4O and a molecular weight of 1017.46 g/mol. Its IUPAC name is 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole.
Molecular Properties
| Compound Name | 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole |
|---|---|
| PubChem CID | 159064823 |
| Molecular Formula | C72H80N4O |
| Molecular Weight | 1017.46 g/mol |
| Exact Mass | 1016.63 |
| IUPAC Name | 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole |
| SMILES | CC(C)(C)C1=C(C(C)(C)C)N(c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2)CN1c1cc(Oc2cc(C(C)(C)C)c3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2ccccc2)c1 |
| InChI | InChI=1S/C72H80N4O/c1-67(2,3)52-36-37-73-63(43-52)76-61-35-27-26-34-59(61)64-60(68(4,5)6)45-58(46-62(64)76)77-57-39-49(48-28-20-17-21-29-48)38-55(44-57)74-47-75(66(70(10,11)12)65(74)69(7,8)9)56-41-53(71(13,14)50-30-22-18-23-31-50)40-54(42-56)72(15,16)51-32-24-19-25-33-51/h17-46H,47H2,1-16H3 |
| InChIKey | VKITXQXSMFIDRB-UHFFFAOYSA-N |
| XLogP | 19.47 |
| TPSA | 33.53 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 77 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1017.46 |
| LogP ≤ 5 | 19.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 159064823) is 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)C1=C(C(C)(C)C)N(c2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2)CN1c1cc(Oc2cc(C(C)(C)C)c3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(-c2ccccc2)c1.
What is the InChIKey of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is VKITXQXSMFIDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80N4O/c1-67(2,3)52-36-37-73-63(43-52)76-61-35-27-26-34-59(61)64-60(68(4,5)6)45-58(46-62(64)76)77-57-39-49(48-28-20-17-21-29-48)38-55(44-57)74-47-75(66(70(10,11)12)65(74)69(7,8)9)56-41-53(71(13,14)50-30-22-18-23-31-50)40-54(42-56)72(15,16)51-32-24-19-25-33-51/h17-46H,47H2,1-16H3.
What are the key properties of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1017.46 g/mol, XLogP of 19.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-4,5-ditert-butyl-2H-imidazol-1-yl]-5-phenylphenoxy]-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 159064823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159064823 — identifiers, structure, computed properties (public domain)
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