About CID 162258827
CID 162258827 (PubChem CID 162258827) has the molecular formula C179H110N8
and a molecular weight of 2372.90 g/mol.
Molecular Properties
| Compound Name | CID 162258827 |
|---|
| PubChem CID | 162258827 |
|---|
| Molecular Formula | C179H110N8 |
|---|
| Molecular Weight | 2372.90 g/mol |
|---|
| Exact Mass | 2370.89 |
|---|
| IUPAC Name | — |
|---|
| SMILES | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)c2)cc1.c1ccc(-c2cc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc3ccccc23)cc1 |
|---|
| InChI | InChI=1S/C61H38N2.C60H37N3.C58H35N3/c1-3-19-39(20-4-1)41-35-56(40-21-5-2-6-22-40)62-59(36-41)63-57-34-18-10-26-45(57)47-37-55-46(38-58(47)63)44-25-9-13-29-50(44)61(55)53-32-16-14-30-51(53)60(52-31-15-17-33-54(52)61)48-27-11-7-23-42(48)43-24-8-12-28-49(43)60;1-3-19-38(20-4-1)54-37-57(62-58(61-54)39-21-5-2-6-22-39)63-55-34-18-10-26-43(55)45-35-53-44(36-56(45)63)42-25-9-13-29-48(42)60(53)51-32-16-14-30-49(51)59(50-31-15-17-33-52(50)60)46-27-11-7-23-40(46)41-24-8-12-28-47(41)59;1-2-18-36(19-3-1)55-41-24-7-16-32-52(41)59-56(60-55)61-53-33-17-8-23-40(53)43-34-51-42(35-54(43)61)39-22-6-11-27-46(39)58(51)49-30-14-12-28-47(49)57(48-29-13-15-31-50(48)58)44-25-9-4-20-37(44)38-21-5-10-26-45(38)57/h1-38H;1-37H;1-35H |
|---|
| InChIKey | ZYYMSEWDVVWYRN-UHFFFAOYSA-N |
|---|
| XLogP | 41.93 |
|---|
| TPSA | 79.24 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 187 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2372.90 |
| LogP ≤ 5 | 41.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of CID 162258827?
The IUPAC name of CID 162258827 (CID 162258827) is not available.
What is the SMILES notation for CID 162258827?
The canonical SMILES for CID 162258827 is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)c2)cc1.c1ccc(-c2cc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C53c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc3ccccc23)cc1.
What is the InChIKey of CID 162258827?
The InChIKey is ZYYMSEWDVVWYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2.C60H37N3.C58H35N3/c1-3-19-39(20-4-1)41-35-56(40-21-5-2-6-22-40)62-59(36-41)63-57-34-18-10-26-45(57)47-37-55-46(38-58(47)63)44-25-9-13-29-50(44)61(55)53-32-16-14-30-51(53)60(52-31-15-17-33-54(52)61)48-27-11-7-23-42(48)43-24-8-12-28-49(43)60;1-3-19-38(20-4-1)54-37-57(62-58(61-54)39-21-5-2-6-22-39)63-55-34-18-10-26-43(55)45-35-53-44(36-56(45)63)42-25-9-13-29-48(42)60(53)51-32-16-14-30-49(51)59(50-31-15-17-33-52(50)60)46-27-11-7-23-40(46)41-24-8-12-28-47(41)59;1-2-18-36(19-3-1)55-41-24-7-16-32-52(41)59-56(60-55)61-53-33-17-8-23-40(53)43-34-51-42(35-54(43)61)39-22-6-11-27-46(39)58(51)49-30-14-12-28-47(49)57(48-29-13-15-31-50(48)58)44-25-9-4-20-37(44)38-21-5-10-26-45(38)57/h1-38H;1-37H;1-35H.
What are the key properties of CID 162258827?
CID 162258827 has a molecular weight of 2372.90 g/mol, XLogP of 41.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162258827 is sourced from PubChem (CID 162258827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).