About CID 174135555
CID 174135555 (PubChem CID 174135555) has the molecular formula C60H22B17NO
and a molecular weight of 956.65 g/mol.
Molecular Properties
| Compound Name | CID 174135555 |
|---|
| PubChem CID | 174135555 |
|---|
| Molecular Formula | C60H22B17NO |
|---|
| Molecular Weight | 956.65 g/mol |
|---|
| Exact Mass | 959.33 |
|---|
| IUPAC Name | — |
|---|
| SMILES | [B]c1c([B])c([B])c(-c2c([B])c([B])c(-c3c([B])c([B])c(N(c4cccc(-c5cccc6oc7c8ccccc8ccc7c56)c4)c4c([B])c([B])c(-c5cc6ccccc6c6ccccc56)c([B])c4[B])c([B])c3[B])c([B])c2[B])c([B])c1[B] |
|---|
| InChI | InChI=1S/C60H22B17NO/c61-41-36(33-22-25-10-2-3-13-27(25)30-15-5-6-16-31(30)33)42(62)55(75)58(54(41)74)78(26-12-7-11-24(21-26)28-17-8-18-34-35(28)32-20-19-23-9-1-4-14-29(23)60(32)79-34)59-56(76)49(69)40(50(70)57(59)77)38-45(65)43(63)37(44(64)46(38)66)39-47(67)51(71)53(73)52(72)48(39)68/h1-22H |
|---|
| InChIKey | GTQDPMUXTIATTA-UHFFFAOYSA-N |
|---|
| XLogP | -3.32 |
|---|
| TPSA | 16.38 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 79 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 956.65 |
| LogP ≤ 5 | -3.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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 174135555?
The IUPAC name of CID 174135555 (CID 174135555) is not available.
What is the SMILES notation for CID 174135555?
The canonical SMILES for CID 174135555 is [B]c1c([B])c([B])c(-c2c([B])c([B])c(-c3c([B])c([B])c(N(c4cccc(-c5cccc6oc7c8ccccc8ccc7c56)c4)c4c([B])c([B])c(-c5cc6ccccc6c6ccccc56)c([B])c4[B])c([B])c3[B])c([B])c2[B])c([B])c1[B].
What is the InChIKey of CID 174135555?
The InChIKey is GTQDPMUXTIATTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H22B17NO/c61-41-36(33-22-25-10-2-3-13-27(25)30-15-5-6-16-31(30)33)42(62)55(75)58(54(41)74)78(26-12-7-11-24(21-26)28-17-8-18-34-35(28)32-20-19-23-9-1-4-14-29(23)60(32)79-34)59-56(76)49(69)40(50(70)57(59)77)38-45(65)43(63)37(44(64)46(38)66)39-47(67)51(71)53(73)52(72)48(39)68/h1-22H.
What are the key properties of CID 174135555?
CID 174135555 has a molecular weight of 956.65 g/mol, XLogP of -3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174135555 is sourced from PubChem (CID 174135555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).