About CID 158409589
CID 158409589 (PubChem CID 158409589) has the molecular formula C245H415N51O5S5Y30-30
and a molecular weight of 6982.88 g/mol.
Molecular Properties
| Compound Name | CID 158409589 |
|---|
| PubChem CID | 158409589 |
|---|
| Molecular Formula | C245H415N51O5S5Y30-30 |
|---|
| Molecular Weight | 6982.88 g/mol |
|---|
| Exact Mass | 6979.43 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(C)c1[c-]n(C)nn1.CC(C)c1[c-]nn(C)n1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccn(C)n1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1cnccn1.CC(C)c1cncn1C.CC(C)c1cncnc1.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cnn(C)c1.CC(C)c1cocn1.CC(C)c1cscn1.CC(C)c1ncccn1.CC(C)c1nccn1C.CC(C)c1nccnn1.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)c1ncncn1.CC(C)c1nnn(C)n1.CC(C)c1nnnn1C.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y] |
|---|
| InChI | InChI=1S/C9H12.2C8H13N.3C8H11N.2C7H12N2.C7H10N2.2C7H12N2.5C7H10N2.2C7H10O.2C7H10S.C6H9N3.2C6H10N3.C6H9N3.3C6H9NO.3C6H9NS.2C5H10N4.28CH3.30Y/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-5-9(3)6-8;1-7(2)8-5-4-6-9(8)3;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-8-9(3)5-7;1-6(2)7-3-8-5-9-4-7;1-6(2)7-8-4-5-9(7)3;1-6(2)7-4-5-9(3)8-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-8-3-7-4-9-6;1-5(2)6-4-9(3)8-7-6;1-5(2)6-4-7-9(3)8-6;1-5(2)6-7-3-4-8-9-6;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;1-4(2)5-6-7-8-9(5)3;1-4(2)5-6-8-9(3)7-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-8H,1-2H3;2*4-7H,1-3H3;3*3-7H,1-2H3;2*4-6H,1-3H3;3-6H,1-2H3;2*4-6H,1-3H3;5*3-6H,1-2H3;4*3-6H,1-2H3;3-5H,1-2H3;2*5H,1-3H3;3-5H,1-2H3;6*3-5H,1-2H3;2*4H,1-3H3;28*1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;2*-1;;;;;;;;;;28*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; |
|---|
| InChIKey | WSSPMCYRTNYETK-UHFFFAOYSA-N |
|---|
| XLogP | 68.91 |
|---|
| TPSA | 643.49 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 61 |
|---|
| Rotatable Bonds | 32 |
|---|
| Heavy Atoms | 336 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 6982.88 |
| LogP ≤ 5 | 68.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 61 |
Analyze CID 158409589 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of CID 158409589?
The IUPAC name of CID 158409589 (CID 158409589) is not available.
What is the SMILES notation for CID 158409589?
The canonical SMILES for CID 158409589 is CC(C)c1[c-]n(C)nn1.CC(C)c1[c-]nn(C)n1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccn(C)c1.CC(C)c1ccn(C)n1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CC(C)c1ccoc1.CC(C)c1ccsc1.CC(C)c1cnccn1.CC(C)c1cncn1C.CC(C)c1cncnc1.CC(C)c1cnco1.CC(C)c1cncs1.CC(C)c1cnn(C)c1.CC(C)c1cocn1.CC(C)c1cscn1.CC(C)c1ncccn1.CC(C)c1nccn1C.CC(C)c1nccnn1.CC(C)c1ncco1.CC(C)c1nccs1.CC(C)c1ncncn1.CC(C)c1nnn(C)n1.CC(C)c1nnnn1C.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of CID 158409589?
The InChIKey is WSSPMCYRTNYETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.2C8H13N.3C8H11N.2C7H12N2.C7H10N2.2C7H12N2.5C7H10N2.2C7H10O.2C7H10S.C6H9N3.2C6H10N3.C6H9N3.3C6H9NO.3C6H9NS.2C5H10N4.28CH3.30Y/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-5-9(3)6-8;1-7(2)8-5-4-6-9(8)3;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-8-9(3)5-7;1-6(2)7-3-8-5-9-4-7;1-6(2)7-8-4-5-9(7)3;1-6(2)7-4-5-9(3)8-7;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-8-3-7-4-9-6;1-5(2)6-4-9(3)8-7-6;1-5(2)6-4-7-9(3)8-6;1-5(2)6-7-3-4-8-9-6;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;1-4(2)5-6-7-8-9(5)3;1-4(2)5-6-8-9(3)7-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-8H,1-2H3;2*4-7H,1-3H3;3*3-7H,1-2H3;2*4-6H,1-3H3;3-6H,1-2H3;2*4-6H,1-3H3;5*3-6H,1-2H3;4*3-6H,1-2H3;3-5H,1-2H3;2*5H,1-3H3;3-5H,1-2H3;6*3-5H,1-2H3;2*4H,1-3H3;28*1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;;;;;2*-1;;;;;;;;;;28*-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 158409589?
CID 158409589 has a molecular weight of 6982.88 g/mol, XLogP of 68.91, 32 rotatable bonds, 0 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158409589 is sourced from PubChem (CID 158409589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).