About CID 159204676
CID 159204676 (PubChem CID 159204676) has the molecular formula C144H113AlBF9N18O3
and a molecular weight of 2352.39 g/mol.
Molecular Properties
| Compound Name | CID 159204676 |
|---|
| PubChem CID | 159204676 |
|---|
| Molecular Formula | C144H113AlBF9N18O3 |
|---|
| Molecular Weight | 2352.39 g/mol |
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| Exact Mass | 2350.90 |
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| IUPAC Name | — |
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| SMILES | Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1cccc(N(c2ccccc2)c2cc(C)c(N(c3cc(C)c(N(c4ccccc4)c4cccc(C)c4)cc3C)c3cc(C)c(N(c4ccccc4)c4cccc(C)c4)cc3C)cc2C)c1.FC(F)(F)c1nc2ccccc2n1-c1nc(-n2c(C(F)(F)F)nc3ccccc32)nc(-n2c(C(F)(F)F)nc3ccccc32)n1.[B]C.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1 |
|---|
| InChI | InChI=1S/C63H60N4.C27H12F9N9.C26H20N2.3C9H7NO.CH3B.Al/c1-43-22-19-31-55(34-43)64(52-25-13-10-14-26-52)58-37-49(7)61(40-46(58)4)67(62-41-47(5)59(38-50(62)8)65(53-27-15-11-16-28-53)56-32-20-23-44(2)35-56)63-42-48(6)60(39-51(63)9)66(54-29-17-12-18-30-54)57-33-21-24-45(3)36-57;28-25(29,30)19-37-13-7-1-4-10-16(13)43(19)22-40-23(44-17-11-5-2-8-14(17)38-20(44)26(31,32)33)42-24(41-22)45-18-12-6-3-9-15(18)39-21(45)27(34,35)36;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2;/h10-42H,1-9H3;1-12H;3-16H,1-2H3;3*1-6,11H;1H3;/q;;;;;;;+3/p-3 |
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| InChIKey | PTFVXJHKNCOVJW-UHFFFAOYSA-K |
|---|
| XLogP | 38.08 |
|---|
| TPSA | 197.23 Ų |
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| H-Bond Donors | |
|---|
| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 176 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2352.39 |
| LogP ≤ 5 | 38.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159204676?
The IUPAC name of CID 159204676 (CID 159204676) is not available.
What is the SMILES notation for CID 159204676?
The canonical SMILES for CID 159204676 is Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1cccc(N(c2ccccc2)c2cc(C)c(N(c3cc(C)c(N(c4ccccc4)c4cccc(C)c4)cc3C)c3cc(C)c(N(c4ccccc4)c4cccc(C)c4)cc3C)cc2C)c1.FC(F)(F)c1nc2ccccc2n1-c1nc(-n2c(C(F)(F)F)nc3ccccc32)nc(-n2c(C(F)(F)F)nc3ccccc32)n1.[B]C.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of CID 159204676?
The InChIKey is PTFVXJHKNCOVJW-UHFFFAOYSA-K. The full InChI is InChI=1S/C63H60N4.C27H12F9N9.C26H20N2.3C9H7NO.CH3B.Al/c1-43-22-19-31-55(34-43)64(52-25-13-10-14-26-52)58-37-49(7)61(40-46(58)4)67(62-41-47(5)59(38-50(62)8)65(53-27-15-11-16-28-53)56-32-20-23-44(2)35-56)63-42-48(6)60(39-51(63)9)66(54-29-17-12-18-30-54)57-33-21-24-45(3)36-57;28-25(29,30)19-37-13-7-1-4-10-16(13)43(19)22-40-23(44-17-11-5-2-8-14(17)38-20(44)26(31,32)33)42-24(41-22)45-18-12-6-3-9-15(18)39-21(45)27(34,35)36;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-2;/h10-42H,1-9H3;1-12H;3-16H,1-2H3;3*1-6,11H;1H3;/q;;;;;;;+3/p-3.
What are the key properties of CID 159204676?
CID 159204676 has a molecular weight of 2352.39 g/mol, XLogP of 38.08, 23 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159204676 is sourced from PubChem (CID 159204676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).