About 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole (PubChem CID 58500642) has the molecular formula C52H49N3O2S2
and a molecular weight of 812.12 g/mol. Its IUPAC name is 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole.
Molecular Properties
| Compound Name | 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole |
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| PubChem CID | 58500642 |
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| Molecular Formula | C52H49N3O2S2 |
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| Molecular Weight | 812.12 g/mol |
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| Exact Mass | 811.33 |
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| IUPAC Name | 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole |
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| SMILES | CCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21 |
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| InChI | InChI=1S/C52H49N3O2S2/c1-6-7-8-9-10-11-30-55-44-31-33(2)12-23-40(44)41-24-18-37(32-45(41)55)46-28-29-48(59-46)43-26-25-42(47-27-13-34(3)58-47)51-52(43)54-50(36-16-21-39(57-5)22-17-36)49(53-51)35-14-19-38(56-4)20-15-35/h12-29,31-32H,6-11,30H2,1-5H3 |
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| InChIKey | WRQQXQGAVLVDNG-UHFFFAOYSA-N |
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| XLogP | 15.19 |
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| TPSA | 49.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 812.12 |
| LogP ≤ 5 | 15.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
The IUPAC name of 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole (CID 58500642) is 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole.
What is the SMILES notation for 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
The canonical SMILES for 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole is CCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(OC)cc6)c(-c6ccc(OC)cc6)nc45)s3)cc21.
What is the InChIKey of 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
The InChIKey is WRQQXQGAVLVDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N3O2S2/c1-6-7-8-9-10-11-30-55-44-31-33(2)12-23-40(44)41-24-18-37(32-45(41)55)46-28-29-48(59-46)43-26-25-42(47-27-13-34(3)58-47)51-52(43)54-50(36-16-21-39(57-5)22-17-36)49(53-51)35-14-19-38(56-4)20-15-35/h12-29,31-32H,6-11,30H2,1-5H3.
What are the key properties of 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole has a molecular weight of 812.12 g/mol, XLogP of 15.19, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,3-bis(4-methoxyphenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole is sourced from PubChem (CID 58500642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).