About CID 161417435
CID 161417435 (PubChem CID 161417435) has the molecular formula C105H138N28W4
and a molecular weight of 2527.81 g/mol.
Molecular Properties
| Compound Name | CID 161417435 |
|---|
| PubChem CID | 161417435 |
|---|
| Molecular Formula | C105H138N28W4 |
|---|
| Molecular Weight | 2527.81 g/mol |
|---|
| Exact Mass | 2526.97 |
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| IUPAC Name | — |
|---|
| SMILES | C1=Cn2cccc2C1.C1=Cn2nccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nnc2ccccn12.Cc1nnc2n1C=CC2.[H]/[C-]=C/c1ccc[n-]1.[H]/[C-]=C/n1[c-]nnc1C.[W+2].[W+2].[W].[W].c1cc2cnccn2c1.c1ccn2cccc2c1.c1ccn2nccc2c1.c1cnc2cccn2c1.c1cnc2ccnn2c1.c1cnn2cccc2c1.c1cnn2cncc2c1 |
|---|
| InChI | InChI=1S/C8H7N.C7H7N3.4C7H6N2.C7H7N.C6H7N3.2C6H5N3.C6H6N2.C6H5N.C5H5N3.10C2H6.4W/c1-2-6-9-7-3-5-8(9)4-1;1-6-8-9-7-4-2-3-5-10(6)7;1-3-7-8-4-2-6-9(7)5-1;1-3-7-4-2-6-9(7)8-5-1;1-2-7-6-8-3-5-9(7)4-1;1-2-6-9-7(3-1)4-5-8-9;1-3-7-4-2-6-8(7)5-1;1-5-7-8-6-3-2-4-9(5)6;1-3-7-6-2-4-8-9(6)5-1;1-2-6-4-7-5-9(6)8-3-1;1-2-6-3-4-7-8(6)5-1;1-2-6-4-3-5-7-6;1-3-8-4-6-7-5(8)2;10*1-2;;;;/h1-7H;2-5H,1H3;4*1-6H;1-3,5-6H,4H2;2,4H,3H2,1H3;2*1-5H;1,3-5H,2H2;1-5H;1,3H,2H3;10*1-2H3;;;;/q;;;;;;;;;;;2*-2;;;;;;;;;;;;;2*+2 |
|---|
| InChIKey | ACPWGAPULXLYCU-UHFFFAOYSA-N |
|---|
| XLogP | 24.44 |
|---|
| TPSA | 262.45 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 27 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 137 |
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| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2527.81 |
| LogP ≤ 5 | 24.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 161417435?
The IUPAC name of CID 161417435 (CID 161417435) is not available.
What is the SMILES notation for CID 161417435?
The canonical SMILES for CID 161417435 is C1=Cn2cccc2C1.C1=Cn2nccc2C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nnc2ccccn12.Cc1nnc2n1C=CC2.[H]/[C-]=C/c1ccc[n-]1.[H]/[C-]=C/n1[c-]nnc1C.[W+2].[W+2].[W].[W].c1cc2cnccn2c1.c1ccn2cccc2c1.c1ccn2nccc2c1.c1cnc2cccn2c1.c1cnc2ccnn2c1.c1cnn2cccc2c1.c1cnn2cncc2c1.
What is the InChIKey of CID 161417435?
The InChIKey is ACPWGAPULXLYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C7H7N3.4C7H6N2.C7H7N.C6H7N3.2C6H5N3.C6H6N2.C6H5N.C5H5N3.10C2H6.4W/c1-2-6-9-7-3-5-8(9)4-1;1-6-8-9-7-4-2-3-5-10(6)7;1-3-7-8-4-2-6-9(7)5-1;1-3-7-4-2-6-9(7)8-5-1;1-2-7-6-8-3-5-9(7)4-1;1-2-6-9-7(3-1)4-5-8-9;1-3-7-4-2-6-8(7)5-1;1-5-7-8-6-3-2-4-9(5)6;1-3-7-6-2-4-8-9(6)5-1;1-2-6-4-7-5-9(6)8-3-1;1-2-6-3-4-7-8(6)5-1;1-2-6-4-3-5-7-6;1-3-8-4-6-7-5(8)2;10*1-2;;;;/h1-7H;2-5H,1H3;4*1-6H;1-3,5-6H,4H2;2,4H,3H2,1H3;2*1-5H;1,3-5H,2H2;1-5H;1,3H,2H3;10*1-2H3;;;;/q;;;;;;;;;;;2*-2;;;;;;;;;;;;;2*+2.
What are the key properties of CID 161417435?
CID 161417435 has a molecular weight of 2527.81 g/mol, XLogP of 24.44, 2 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161417435 is sourced from PubChem (CID 161417435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).