2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine
C66H42N4O — CID 174313578
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESC=Cc1c(/C=C\c2ccc3c(c2)c2ccccc2n3-c2ccccc2)n(-c2cc3ccccc3cc2-c2nc(-c3ccccc3)c3oc4ccc(-c5ccccc5)cc4c3n2)c2ccc3ccccc3c12
InChIInChI=1S/C66H42N4O/c1-2-50-57(34-30-42-31-35-58-53(38-42)52-28-16-17-29-56(52)69(58)49-25-10-5-11-26-49)70(59-36-32-44-20-14-15-27-51(44)62(50)59)60-41-47-24-13-12-23-46(47)39-54(60)66-67-63(45-21-8-4-9-22-45)65-64(68-66)55-40-48(33-37-61(55)71-65)43-18-6-3-7-19-43/h2-41H,1H2/b34-30-
InChIKeySUIPRCDZJXGVAY-BVNFUTIRSA-N
MW907.09 g/mol
LogP17.54
Rot. Bonds8
About 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine
2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 174313578) has the molecular formula C66H42N4O and a molecular weight of 907.09 g/mol. Its IUPAC name is 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine.
Molecular Properties
| Compound Name | 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine |
|---|---|
| PubChem CID | 174313578 |
| Molecular Formula | C66H42N4O |
| Molecular Weight | 907.09 g/mol |
| Exact Mass | 906.34 |
| IUPAC Name | 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine |
| SMILES | C=Cc1c(/C=C\c2ccc3c(c2)c2ccccc2n3-c2ccccc2)n(-c2cc3ccccc3cc2-c2nc(-c3ccccc3)c3oc4ccc(-c5ccccc5)cc4c3n2)c2ccc3ccccc3c12 |
| InChI | InChI=1S/C66H42N4O/c1-2-50-57(34-30-42-31-35-58-53(38-42)52-28-16-17-29-56(52)69(58)49-25-10-5-11-26-49)70(59-36-32-44-20-14-15-27-51(44)62(50)59)60-41-47-24-13-12-23-46(47)39-54(60)66-67-63(45-21-8-4-9-22-45)65-64(68-66)55-40-48(33-37-61(55)71-65)43-18-6-3-7-19-43/h2-41H,1H2/b34-30- |
| InChIKey | SUIPRCDZJXGVAY-BVNFUTIRSA-N |
| XLogP | 17.54 |
| TPSA | 48.78 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 71 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 907.09 |
| LogP ≤ 5 | 17.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine (CID 174313578) is 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine is C=Cc1c(/C=C\c2ccc3c(c2)c2ccccc2n3-c2ccccc2)n(-c2cc3ccccc3cc2-c2nc(-c3ccccc3)c3oc4ccc(-c5ccccc5)cc4c3n2)c2ccc3ccccc3c12.
What is the InChIKey of 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is SUIPRCDZJXGVAY-BVNFUTIRSA-N. The full InChI is InChI=1S/C66H42N4O/c1-2-50-57(34-30-42-31-35-58-53(38-42)52-28-16-17-29-56(52)69(58)49-25-10-5-11-26-49)70(59-36-32-44-20-14-15-27-51(44)62(50)59)60-41-47-24-13-12-23-46(47)39-54(60)66-67-63(45-21-8-4-9-22-45)65-64(68-66)55-40-48(33-37-61(55)71-65)43-18-6-3-7-19-43/h2-41H,1H2/b34-30-.
What are the key properties of 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine?
2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 907.09 g/mol, XLogP of 17.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-ethenyl-2-[(Z)-2-(9-phenylcarbazol-3-yl)ethenyl]benzo[e]indol-3-yl]naphthalen-2-yl]-4,8-diphenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 174313578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 174313578 — identifiers, structure, computed properties (public domain)
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