About 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one
2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one (PubChem CID 88855430) has the molecular formula C30H29F3N4O2
and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one.
Molecular Properties
| Compound Name | 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one |
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| PubChem CID | 88855430 |
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| Molecular Formula | C30H29F3N4O2 |
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| Molecular Weight | 534.58 g/mol |
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| Exact Mass | 534.22 |
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| IUPAC Name | 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one |
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| SMILES | CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC(F)(F)F)ccc1C2C1C(=[N+]=[N-])C(=O)c2ccccc21 |
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| InChI | InChI=1S/C30H29F3N4O2/c1-4-36(5-2)18-11-13-22-24(15-18)39-25-16-19(37(6-3)17-30(31,32)33)12-14-23(25)26(22)27-20-9-7-8-10-21(20)29(38)28(27)35-34/h7-16,26-27H,4-6,17H2,1-3H3 |
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| InChIKey | LKMKEYNUSNMDFL-UHFFFAOYSA-N |
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| XLogP | 6.81 |
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| TPSA | 69.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.58 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one?
The IUPAC name of 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one (CID 88855430) is 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one.
What is the SMILES notation for 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one?
The canonical SMILES for 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC(F)(F)F)ccc1C2C1C(=[N+]=[N-])C(=O)c2ccccc21.
What is the InChIKey of 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one?
The InChIKey is LKMKEYNUSNMDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-4-36(5-2)18-11-13-22-24(15-18)39-25-16-19(37(6-3)17-30(31,32)33)12-14-23(25)26(22)27-20-9-7-8-10-21(20)29(38)28(27)35-34/h7-16,26-27H,4-6,17H2,1-3H3.
What are the key properties of 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one?
2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one has a molecular weight of 534.58 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-3-[3-(diethylamino)-6-[ethyl(2,2,2-trifluoroethyl)amino]-9H-xanthen-9-yl]-3H-inden-1-one is sourced from PubChem (CID 88855430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).