About 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine
4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine (PubChem CID 146183366) has the molecular formula C91H55N5OS2
and a molecular weight of 1298.61 g/mol. Its IUPAC name is 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine.
Molecular Properties
| Compound Name | 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine |
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| PubChem CID | 146183366 |
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| Molecular Formula | C91H55N5OS2 |
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| Molecular Weight | 1298.61 g/mol |
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| Exact Mass | 1297.38 |
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| IUPAC Name | 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine |
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| SMILES | c1ccc(-c2ccc3cc(-c4cc(-c5ccc(-c6cc7ccc(-c8cc9c(cc8-c8nc(-c%10ccc(-c%11cc%12ccccc%12s%11)cc%10)cc(-c%10ccc%11cc(-c%12ccccc%12)ccc%11c%10)n8)oc8ccccc89)cc7s6)cc5)nc(-c5ccc(-c6cccnc6)cc5)n4)ccc3c2)cc1 |
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| InChI | InChI=1S/C91H55N5OS2/c1-3-12-56(13-4-1)64-33-35-68-46-71(40-37-66(68)44-64)82-53-80(93-90(94-82)63-31-21-58(22-32-63)75-17-11-43-92-55-75)59-23-29-62(30-24-59)88-50-74-42-39-70(48-89(74)99-88)77-51-78-76-18-8-9-19-84(76)97-85(78)52-79(77)91-95-81(60-25-27-61(28-26-60)87-49-73-16-7-10-20-86(73)98-87)54-83(96-91)72-41-38-67-45-65(34-36-69(67)47-72)57-14-5-2-6-15-57/h1-55H |
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| InChIKey | RVEMNVJMYSTFRU-UHFFFAOYSA-N |
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| XLogP | 25.30 |
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| TPSA | 77.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 99 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1298.61 |
| LogP ≤ 5 | 25.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine?
The IUPAC name of 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine (CID 146183366) is 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine.
What is the SMILES notation for 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine?
The canonical SMILES for 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine is c1ccc(-c2ccc3cc(-c4cc(-c5ccc(-c6cc7ccc(-c8cc9c(cc8-c8nc(-c%10ccc(-c%11cc%12ccccc%12s%11)cc%10)cc(-c%10ccc%11cc(-c%12ccccc%12)ccc%11c%10)n8)oc8ccccc89)cc7s6)cc5)nc(-c5ccc(-c6cccnc6)cc5)n4)ccc3c2)cc1.
What is the InChIKey of 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine?
The InChIKey is RVEMNVJMYSTFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H55N5OS2/c1-3-12-56(13-4-1)64-33-35-68-46-71(40-37-66(68)44-64)82-53-80(93-90(94-82)63-31-21-58(22-32-63)75-17-11-43-92-55-75)59-23-29-62(30-24-59)88-50-74-42-39-70(48-89(74)99-88)77-51-78-76-18-8-9-19-84(76)97-85(78)52-79(77)91-95-81(60-25-27-61(28-26-60)87-49-73-16-7-10-20-86(73)98-87)54-83(96-91)72-41-38-67-45-65(34-36-69(67)47-72)57-14-5-2-6-15-57/h1-55H.
What are the key properties of 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine?
4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine has a molecular weight of 1298.61 g/mol, XLogP of 25.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-benzothiophen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-2-[2-[2-[4-[6-(6-phenylnaphthalen-2-yl)-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-1-benzothiophen-6-yl]dibenzofuran-3-yl]pyrimidine is sourced from PubChem (CID 146183366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).