6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole
C62H36N10S — CID 90251078
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole
SMILESc1ccc(-c2ccc3c(c2)c2cccnc2n3-c2ccc3c(c2)c2cnccc2n3-c2ccc3scc(-n4c5ccncc5c5cc(-n6c7ccc(-c8ccccn8)cc7c7cccnc76)ccc54)c3c2)nc1
InChIInChI=1S/C62H36N10S/c1-3-23-65-51(9-1)37-11-16-54-44(29-37)42-7-5-25-67-61(42)70(54)40-13-18-53-46(31-40)49-34-63-27-21-57(49)69(53)39-15-20-60-48(33-39)59(36-73-60)72-56-19-14-41(32-47(56)50-35-64-28-22-58(50)72)71-55-17-12-38(52-10-2-4-24-66-52)30-45(55)43-8-6-26-68-62(43)71/h1-36H
InChIKeyLZJUKINAKGLJHI-UHFFFAOYSA-N
MW953.11 g/mol
LogP14.99
Rot. Bonds6
About 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole
6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole (PubChem CID 90251078) has the molecular formula C62H36N10S and a molecular weight of 953.11 g/mol. Its IUPAC name is 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole.
Molecular Properties
| Compound Name | 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole |
|---|---|
| PubChem CID | 90251078 |
| Molecular Formula | C62H36N10S |
| Molecular Weight | 953.11 g/mol |
| Exact Mass | 952.28 |
| IUPAC Name | 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole |
| SMILES | c1ccc(-c2ccc3c(c2)c2cccnc2n3-c2ccc3c(c2)c2cnccc2n3-c2ccc3scc(-n4c5ccncc5c5cc(-n6c7ccc(-c8ccccn8)cc7c7cccnc76)ccc54)c3c2)nc1 |
| InChI | InChI=1S/C62H36N10S/c1-3-23-65-51(9-1)37-11-16-54-44(29-37)42-7-5-25-67-61(42)70(54)40-13-18-53-46(31-40)49-34-63-27-21-57(49)69(53)39-15-20-60-48(33-39)59(36-73-60)72-56-19-14-41(32-47(56)50-35-64-28-22-58(50)72)71-55-17-12-38(52-10-2-4-24-66-52)30-45(55)43-8-6-26-68-62(43)71/h1-36H |
| InChIKey | LZJUKINAKGLJHI-UHFFFAOYSA-N |
| XLogP | 14.99 |
| TPSA | 97.06 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 73 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 953.11 |
| LogP ≤ 5 | 14.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole?
The IUPAC name of 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole (CID 90251078) is 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole.
What is the SMILES notation for 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole?
The canonical SMILES for 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole is c1ccc(-c2ccc3c(c2)c2cccnc2n3-c2ccc3c(c2)c2cnccc2n3-c2ccc3scc(-n4c5ccncc5c5cc(-n6c7ccc(-c8ccccn8)cc7c7cccnc76)ccc54)c3c2)nc1.
What is the InChIKey of 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole?
The InChIKey is LZJUKINAKGLJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N10S/c1-3-23-65-51(9-1)37-11-16-54-44(29-37)42-7-5-25-67-61(42)70(54)40-13-18-53-46(31-40)49-34-63-27-21-57(49)69(53)39-15-20-60-48(33-39)59(36-73-60)72-56-19-14-41(32-47(56)50-35-64-28-22-58(50)72)71-55-17-12-38(52-10-2-4-24-66-52)30-45(55)43-8-6-26-68-62(43)71/h1-36H.
What are the key properties of 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole?
6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole has a molecular weight of 953.11 g/mol, XLogP of 14.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-2-yl-9-[5-[3-[8-(6-pyridin-2-ylpyrido[2,3-b]indol-9-yl)pyrido[4,3-b]indol-5-yl]-1-benzothiophen-5-yl]pyrido[4,3-b]indol-8-yl]pyrido[2,3-b]indole is sourced from PubChem (CID 90251078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 90251078 — identifiers, structure, computed properties (public domain)
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