About 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine
1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine (PubChem CID 139525583) has the molecular formula C63H43N3O2S2
and a molecular weight of 938.19 g/mol. Its IUPAC name is 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine.
Molecular Properties
| Compound Name | 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine |
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| PubChem CID | 139525583 |
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| Molecular Formula | C63H43N3O2S2 |
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| Molecular Weight | 938.19 g/mol |
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| Exact Mass | 937.28 |
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| IUPAC Name | 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine |
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| SMILES | COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)sc2c(-c4cc5ccccc5c5ccccc45)ccc(N(c4ccc(-c5cccnc5)cc4)c4ccc5sc6ccccc6c5c4)c23)cc1 |
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| InChI | InChI=1S/C63H43N3O2S2/c1-67-48-27-21-43(22-28-48)65(44-23-29-49(68-2)30-24-44)47-25-31-55-61(38-47)70-63-54(56-36-41-10-3-4-12-50(41)51-13-5-6-14-52(51)56)32-33-58(62(55)63)66(45-19-17-40(18-20-45)42-11-9-35-64-39-42)46-26-34-60-57(37-46)53-15-7-8-16-59(53)69-60/h3-39H,1-2H3 |
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| InChIKey | NPDISZMIPRFYFK-UHFFFAOYSA-N |
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| XLogP | 18.41 |
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| TPSA | 37.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 938.19 |
| LogP ≤ 5 | 18.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Analyze 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine?
The IUPAC name of 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine (CID 139525583) is 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine.
What is the SMILES notation for 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine?
The canonical SMILES for 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine is COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)sc2c(-c4cc5ccccc5c5ccccc45)ccc(N(c4ccc(-c5cccnc5)cc4)c4ccc5sc6ccccc6c5c4)c23)cc1.
What is the InChIKey of 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine?
The InChIKey is NPDISZMIPRFYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43N3O2S2/c1-67-48-27-21-43(22-28-48)65(44-23-29-49(68-2)30-24-44)47-25-31-55-61(38-47)70-63-54(56-36-41-10-3-4-12-50(41)51-13-5-6-14-52(51)56)32-33-58(62(55)63)66(45-19-17-40(18-20-45)42-11-9-35-64-39-42)46-26-34-60-57(37-46)53-15-7-8-16-59(53)69-60/h3-39H,1-2H3.
What are the key properties of 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine?
1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine has a molecular weight of 938.19 g/mol, XLogP of 18.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-dibenzothiophen-2-yl-7-N,7-N-bis(4-methoxyphenyl)-4-phenanthren-9-yl-1-N-(4-pyridin-3-ylphenyl)dibenzothiophene-1,7-diamine is sourced from PubChem (CID 139525583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).