3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
C48H78N2S — CID 155326895
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESC1CCC(C2CCCC(N3C4CCCCC4C4CC(C5CCC6C(C5)C5CCCCC5N6C5CCCC6C7CCCCC7SC65)CCC43)C2)CC1
InChIInChI=1S/C48H78N2S/c1-2-12-31(13-3-1)32-14-10-15-35(28-32)49-42-20-7-4-16-36(42)40-29-33(24-26-44(40)49)34-25-27-45-41(30-34)37-17-5-8-21-43(37)50(45)46-22-11-19-39-38-18-6-9-23-47(38)51-48(39)46/h31-48H,1-30H2
InChIKeyZHIJXYFIOSRGOR-UHFFFAOYSA-N
MW715.23 g/mol
LogP12.29
Rot. Bonds4
About 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 155326895) has the molecular formula C48H78N2S and a molecular weight of 715.23 g/mol. Its IUPAC name is 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.
Molecular Properties
| Compound Name | 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole |
|---|---|
| PubChem CID | 155326895 |
| Molecular Formula | C48H78N2S |
| Molecular Weight | 715.23 g/mol |
| Exact Mass | 714.59 |
| IUPAC Name | 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole |
| SMILES | C1CCC(C2CCCC(N3C4CCCCC4C4CC(C5CCC6C(C5)C5CCCCC5N6C5CCCC6C7CCCCC7SC65)CCC43)C2)CC1 |
| InChI | InChI=1S/C48H78N2S/c1-2-12-31(13-3-1)32-14-10-15-35(28-32)49-42-20-7-4-16-36(42)40-29-33(24-26-44(40)49)34-25-27-45-41(30-34)37-17-5-8-21-43(37)50(45)46-22-11-19-39-38-18-6-9-23-47(38)51-48(39)46/h31-48H,1-30H2 |
| InChIKey | ZHIJXYFIOSRGOR-UHFFFAOYSA-N |
| XLogP | 12.29 |
| TPSA | 6.48 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 51 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 715.23 |
| LogP ≤ 5 | 12.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Frequently Asked Questions
What is the IUPAC name of 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The IUPAC name of 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 155326895) is 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.
What is the SMILES notation for 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The canonical SMILES for 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is C1CCC(C2CCCC(N3C4CCCCC4C4CC(C5CCC6C(C5)C5CCCCC5N6C5CCCC6C7CCCCC7SC65)CCC43)C2)CC1.
What is the InChIKey of 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The InChIKey is ZHIJXYFIOSRGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78N2S/c1-2-12-31(13-3-1)32-14-10-15-35(28-32)49-42-20-7-4-16-36(42)40-29-33(24-26-44(40)49)34-25-27-45-41(30-34)37-17-5-8-21-43(37)50(45)46-22-11-19-39-38-18-6-9-23-47(38)51-48(39)46/h31-48H,1-30H2.
What are the key properties of 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 715.23 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 155326895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155326895 — identifiers, structure, computed properties (public domain)
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