About CID 159235511
CID 159235511 (PubChem CID 159235511) has the molecular formula C182H128N16OSi2
and a molecular weight of 2611.31 g/mol.
Molecular Properties
| Compound Name | CID 159235511 |
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| PubChem CID | 159235511 |
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| Molecular Formula | C182H128N16OSi2 |
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| Molecular Weight | 2611.31 g/mol |
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| Exact Mass | 2609.00 |
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| IUPAC Name | — |
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| SMILES | CC1(C)c2ccccc2N(c2ccc3c4ncccc4n(-c4cccnc4)c3c2)c2ccccc21.Cc1ccc2c(c1)C1(c3cc(C)ccc3N2c2ccc3c(c2)c2ncccc2n3-c2cccnc2)c2ccccc2[Si]2(c3ccccc3-c3ccccc32)c2ccccc21.Cc1ccc2c(c1)C1(c3cc(C)ccc3N2c2ccc3c(c2)c2ncccc2n3-c2cccnc2)c2ccccc2[Si]2(c3ccccc3Oc3ccccc32)c2ccccc21.c1ccc(C2(c3ccccc3)c3ccccc3N(c3ccc4c5ncccc5n(-c5cccnc5)c4c3)c3ccccc32)cc1 |
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| InChI | InChI=1S/C55H38N4OSi.C55H38N4Si.C41H28N4.C31H24N4/c1-35-23-26-45-42(31-35)55(40-14-3-7-19-50(40)61(51-20-8-4-15-41(51)55)52-21-9-5-17-48(52)60-49-18-6-10-22-53(49)61)43-32-36(2)24-27-46(43)58(45)37-25-28-44-39(33-37)54-47(16-12-30-57-54)59(44)38-13-11-29-56-34-38;1-35-23-26-47-44(31-35)55(42-16-5-9-21-52(42)60(53-22-10-6-17-43(53)55)50-19-7-3-14-39(50)40-15-4-8-20-51(40)60)45-32-36(2)24-27-48(45)58(47)37-25-28-46-41(33-37)54-49(18-12-30-57-54)59(46)38-13-11-29-56-34-38;1-3-13-29(14-4-1)41(30-15-5-2-6-16-30)34-18-7-9-20-36(34)44(37-21-10-8-19-35(37)41)31-23-24-33-39(27-31)45(32-17-11-25-42-28-32)38-22-12-26-43-40(33)38;1-31(2)24-10-3-5-12-26(24)34(27-13-6-4-11-25(27)31)21-15-16-23-29(19-21)35(22-9-7-17-32-20-22)28-14-8-18-33-30(23)28/h3-34H,1-2H3;3-34H,1-2H3;1-28H;3-20H,1-2H3 |
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| InChIKey | KTKPPAFMQKCALR-UHFFFAOYSA-N |
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| XLogP | 37.60 |
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| TPSA | 145.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 17 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 201 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2611.31 |
| LogP ≤ 5 | 37.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159235511?
The IUPAC name of CID 159235511 (CID 159235511) is not available.
What is the SMILES notation for CID 159235511?
The canonical SMILES for CID 159235511 is CC1(C)c2ccccc2N(c2ccc3c4ncccc4n(-c4cccnc4)c3c2)c2ccccc21.Cc1ccc2c(c1)C1(c3cc(C)ccc3N2c2ccc3c(c2)c2ncccc2n3-c2cccnc2)c2ccccc2[Si]2(c3ccccc3-c3ccccc32)c2ccccc21.Cc1ccc2c(c1)C1(c3cc(C)ccc3N2c2ccc3c(c2)c2ncccc2n3-c2cccnc2)c2ccccc2[Si]2(c3ccccc3Oc3ccccc32)c2ccccc21.c1ccc(C2(c3ccccc3)c3ccccc3N(c3ccc4c5ncccc5n(-c5cccnc5)c4c3)c3ccccc32)cc1.
What is the InChIKey of CID 159235511?
The InChIKey is KTKPPAFMQKCALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4OSi.C55H38N4Si.C41H28N4.C31H24N4/c1-35-23-26-45-42(31-35)55(40-14-3-7-19-50(40)61(51-20-8-4-15-41(51)55)52-21-9-5-17-48(52)60-49-18-6-10-22-53(49)61)43-32-36(2)24-27-46(43)58(45)37-25-28-44-39(33-37)54-47(16-12-30-57-54)59(44)38-13-11-29-56-34-38;1-35-23-26-47-44(31-35)55(42-16-5-9-21-52(42)60(53-22-10-6-17-43(53)55)50-19-7-3-14-39(50)40-15-4-8-20-51(40)60)45-32-36(2)24-27-48(45)58(47)37-25-28-46-41(33-37)54-49(18-12-30-57-54)59(46)38-13-11-29-56-34-38;1-3-13-29(14-4-1)41(30-15-5-2-6-16-30)34-18-7-9-20-36(34)44(37-21-10-8-19-35(37)41)31-23-24-33-39(27-31)45(32-17-11-25-42-28-32)38-22-12-26-43-40(33)38;1-31(2)24-10-3-5-12-26(24)34(27-13-6-4-11-25(27)31)21-15-16-23-29(19-21)35(22-9-7-17-32-20-22)28-14-8-18-33-30(23)28/h3-34H,1-2H3;3-34H,1-2H3;1-28H;3-20H,1-2H3.
What are the key properties of CID 159235511?
CID 159235511 has a molecular weight of 2611.31 g/mol, XLogP of 37.60, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159235511 is sourced from PubChem (CID 159235511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).