About CID 159363501
CID 159363501 (PubChem CID 159363501) has the molecular formula C166H122BN14OP
and a molecular weight of 2370.68 g/mol.
Molecular Properties
| Compound Name | CID 159363501 |
|---|
| PubChem CID | 159363501 |
|---|
| Molecular Formula | C166H122BN14OP |
|---|
| Molecular Weight | 2370.68 g/mol |
|---|
| Exact Mass | 2368.98 |
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| IUPAC Name | — |
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| SMILES | CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.[H]/P=N/[B].c1ccc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)o2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1 |
|---|
| InChI | InChI=1S/C54H36N4.C44H32N2.C38H26N4O.C30H27N3.BHNP/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-3-11-27(12-4-1)37-39-40-38(43-37)28-19-21-30(22-20-28)41(29-13-5-2-6-14-29)31-23-25-32(26-24-31)42-35-17-9-7-15-33(35)34-16-8-10-18-36(34)42;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-2-3/h1-36H;1-32H;1-26H;4-21H,1-3H3;3H |
|---|
| InChIKey | OZYNUQKDUMYGQE-UHFFFAOYSA-N |
|---|
| XLogP | 44.98 |
|---|
| TPSA | 114.67 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 23 |
|---|
| Heavy Atoms | 183 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2370.68 |
| LogP ≤ 5 | 44.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 159363501?
The IUPAC name of CID 159363501 (CID 159363501) is not available.
What is the SMILES notation for CID 159363501?
The canonical SMILES for CID 159363501 is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.[H]/P=N/[B].c1ccc(-c2nnc(-c3ccc(N(c4ccccc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc3)o2)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of CID 159363501?
The InChIKey is OZYNUQKDUMYGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4.C44H32N2.C38H26N4O.C30H27N3.BHNP/c1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-3-11-27(12-4-1)37-39-40-38(43-37)28-19-21-30(22-20-28)41(29-13-5-2-6-14-29)31-23-25-32(26-24-31)42-35-17-9-7-15-33(35)34-16-8-10-18-36(34)42;1-30(2,3)26-20-18-25(19-21-26)29-32-31-28(33(29)27-12-8-5-9-13-27)24-16-14-23(15-17-24)22-10-6-4-7-11-22;1-2-3/h1-36H;1-32H;1-26H;4-21H,1-3H3;3H.
What are the key properties of CID 159363501?
CID 159363501 has a molecular weight of 2370.68 g/mol, XLogP of 44.98, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159363501 is sourced from PubChem (CID 159363501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).