About CID 161394751
CID 161394751 (PubChem CID 161394751) has the molecular formula C119H89BF27Ir3N30SSi-15
and a molecular weight of 3099.79 g/mol.
Molecular Properties
| Compound Name | CID 161394751 |
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| PubChem CID | 161394751 |
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| Molecular Formula | C119H89BF27Ir3N30SSi-15 |
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| Molecular Weight | 3099.79 g/mol |
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| Exact Mass | 3100.60 |
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| IUPAC Name | — |
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| SMILES | CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cc(C(F)(F)F)cc4c4cc(C)ccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Sc2cc(C(F)(F)F)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir] |
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| InChI | InChI=1S/C32H23BF6N4.C25H18F6N4Si.C23H12F6N4S.3C13H12F3N6.3Ir/c1-17-8-10-24-22(14-17)23-15-21(31(34,35)36)9-11-25(23)43(24)29-7-5-6-27(40-29)33(28-16-26(41-42-28)32(37,38)39)30-19(3)12-18(2)13-20(30)4;1-14-7-9-18-16(11-14)17-12-15(24(26,27)28)8-10-19(17)35(18)21-5-4-6-22(32-21)36(2,3)23-13-20(33-34-23)25(29,30)31;1-12-5-7-16-14(9-12)15-10-13(22(24,25)26)6-8-17(15)33(16)19-3-2-4-20(30-19)34-21-11-18(31-32-21)23(27,28)29;3*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;/h5-10,12-16H,1-4H3;4-9,11-13H,1-3H3;2-7,9-11H,1H3;3*3-4,6-9H,1-2H3;;;/q3*-2;3*-3;;; |
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| InChIKey | JAGSOZPRMIVITG-UHFFFAOYSA-N |
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| XLogP | 24.84 |
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| TPSA | 247.47 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 28 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 182 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3099.79 |
| LogP ≤ 5 | 24.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161394751?
The IUPAC name of CID 161394751 (CID 161394751) is not available.
What is the SMILES notation for CID 161394751?
The canonical SMILES for CID 161394751 is CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.CN1[CH-]N(c2[c-]c(N3C=NN(C)[CH-]3)cc(C(F)(F)F)c2)C=N1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cc(C(F)(F)F)cc4c4cc(C)ccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc(Sc2cc(C(F)(F)F)n[n-]2)n1.Cc1ccc2c(c1)c1cc(C(F)(F)F)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].
What is the InChIKey of CID 161394751?
The InChIKey is JAGSOZPRMIVITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BF6N4.C25H18F6N4Si.C23H12F6N4S.3C13H12F3N6.3Ir/c1-17-8-10-24-22(14-17)23-15-21(31(34,35)36)9-11-25(23)43(24)29-7-5-6-27(40-29)33(28-16-26(41-42-28)32(37,38)39)30-19(3)12-18(2)13-20(30)4;1-14-7-9-18-16(11-14)17-12-15(24(26,27)28)8-10-19(17)35(18)21-5-4-6-22(32-21)36(2,3)23-13-20(33-34-23)25(29,30)31;1-12-5-7-16-14(9-12)15-10-13(22(24,25)26)6-8-17(15)33(16)19-3-2-4-20(30-19)34-21-11-18(31-32-21)23(27,28)29;3*1-19-8-21(6-17-19)11-3-10(13(14,15)16)4-12(5-11)22-7-18-20(2)9-22;;;/h5-10,12-16H,1-4H3;4-9,11-13H,1-3H3;2-7,9-11H,1H3;3*3-4,6-9H,1-2H3;;;/q3*-2;3*-3;;;.
What are the key properties of CID 161394751?
CID 161394751 has a molecular weight of 3099.79 g/mol, XLogP of 24.84, 16 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161394751 is sourced from PubChem (CID 161394751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).