About CID 174135569
CID 174135569 (PubChem CID 174135569) has the molecular formula C56H20B17NO
and a molecular weight of 906.59 g/mol.
Molecular Properties
| Compound Name | CID 174135569 |
|---|
| PubChem CID | 174135569 |
|---|
| Molecular Formula | C56H20B17NO |
|---|
| Molecular Weight | 906.59 g/mol |
|---|
| Exact Mass | 909.31 |
|---|
| 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(-c5ccc6ccccc6c5)c([B])c4[B])c([B])c3[B])c([B])c2[B])c([B])c1[B] |
|---|
| InChI | InChI=1S/C56H20B17NO/c57-37-31(25-16-15-21-7-1-2-9-23(21)19-25)38(58)51(71)54(50(37)70)74(26-11-5-10-24(20-26)27-13-6-14-30-32(27)29-18-17-22-8-3-4-12-28(22)56(29)75-30)55-52(72)45(65)36(46(66)53(55)73)34-41(61)39(59)33(40(60)42(34)62)35-43(63)47(67)49(69)48(68)44(35)64/h1-20H |
|---|
| InChIKey | QMDPSQGFRCWATP-UHFFFAOYSA-N |
|---|
| XLogP | -4.48 |
|---|
| TPSA | 16.38 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 75 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 906.59 |
| LogP ≤ 5 | -4.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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 174135569?
The IUPAC name of CID 174135569 (CID 174135569) is not available.
What is the SMILES notation for CID 174135569?
The canonical SMILES for CID 174135569 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(-c5ccc6ccccc6c5)c([B])c4[B])c([B])c3[B])c([B])c2[B])c([B])c1[B].
What is the InChIKey of CID 174135569?
The InChIKey is QMDPSQGFRCWATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H20B17NO/c57-37-31(25-16-15-21-7-1-2-9-23(21)19-25)38(58)51(71)54(50(37)70)74(26-11-5-10-24(20-26)27-13-6-14-30-32(27)29-18-17-22-8-3-4-12-28(22)56(29)75-30)55-52(72)45(65)36(46(66)53(55)73)34-41(61)39(59)33(40(60)42(34)62)35-43(63)47(67)49(69)48(68)44(35)64/h1-20H.
What are the key properties of CID 174135569?
CID 174135569 has a molecular weight of 906.59 g/mol, XLogP of -4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174135569 is sourced from PubChem (CID 174135569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).