About CID 139123406
CID 139123406 (PubChem CID 139123406) has the molecular formula C108H102F36N18P6
and a molecular weight of 2521.90 g/mol.
Molecular Properties
| Compound Name | CID 139123406 |
|---|
| PubChem CID | 139123406 |
|---|
| Molecular Formula | C108H102F36N18P6 |
|---|
| Molecular Weight | 2521.90 g/mol |
|---|
| Exact Mass | 2520.64 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2ccc1C[n+]1ccc(cc1)-c1cc3cc(c1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc(cc(c1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc-3cc1)-c1cc[n+](cc1)C2.c1ccc2c(c1)c1ccccc1c1ccccc21 |
|---|
| InChI | InChI=1S/C66H54N6.C18H12.12C2H3N.6F6P/c1-2-50-4-3-49(1)43-67-25-13-55(14-26-67)61-37-63-41-64(38-61)58-19-31-70(32-20-58)46-52-7-11-54(12-8-52)48-72-35-23-60(24-36-72)66-40-62(56-15-27-68(44-50)28-16-56)39-65(42-66)59-21-33-71(34-22-59)47-53-9-5-51(6-10-53)45-69-29-17-57(63)18-30-69;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;12*1-2-3;6*1-7(2,3,4,5)6/h1-42H,43-48H2;1-12H;12*1H3;;;;;;/q+6;;;;;;;;;;;;;;6*-1 |
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| InChIKey | UMJHGZWKAIEIKF-UHFFFAOYSA-N |
|---|
| XLogP | 42.13 |
|---|
| TPSA | 308.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | |
|---|
| Heavy Atoms | 168 |
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| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2521.90 |
| LogP ≤ 5 | 42.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 139123406?
The IUPAC name of CID 139123406 (CID 139123406) is not available.
What is the SMILES notation for CID 139123406?
The canonical SMILES for CID 139123406 is CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.c1cc2ccc1C[n+]1ccc(cc1)-c1cc3cc(c1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc(cc(c1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc-3cc1)-c1cc[n+](cc1)C2.c1ccc2c(c1)c1ccccc1c1ccccc21.
What is the InChIKey of CID 139123406?
The InChIKey is UMJHGZWKAIEIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54N6.C18H12.12C2H3N.6F6P/c1-2-50-4-3-49(1)43-67-25-13-55(14-26-67)61-37-63-41-64(38-61)58-19-31-70(32-20-58)46-52-7-11-54(12-8-52)48-72-35-23-60(24-36-72)66-40-62(56-15-27-68(44-50)28-16-56)39-65(42-66)59-21-33-71(34-22-59)47-53-9-5-51(6-10-53)45-69-29-17-57(63)18-30-69;1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;12*1-2-3;6*1-7(2,3,4,5)6/h1-42H,43-48H2;1-12H;12*1H3;;;;;;/q+6;;;;;;;;;;;;;;6*-1.
What are the key properties of CID 139123406?
CID 139123406 has a molecular weight of 2521.90 g/mol, XLogP of 42.13, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139123406 is sourced from PubChem (CID 139123406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).