3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
C132H80N10S2 — CID 159027276
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1.N#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4cc5sc6ccccc6c5cc43)c2)c1.N#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)c1
InChIInChI=1S/C48H30N4.2C42H25N3S/c49-31-32-12-10-15-34(26-32)35-27-36(44-20-11-19-43(50-44)33-13-2-1-3-14-33)29-38(28-35)52-47-23-9-6-18-41(47)42-30-37(24-25-48(42)52)51-45-21-7-4-16-39(45)40-17-5-8-22-46(40)51;43-26-27-10-8-13-29(20-27)30-21-31(38-17-9-16-37(44-38)28-11-2-1-3-12-28)23-32(22-30)45-39-18-6-4-14-33(39)35-25-42-36(24-40(35)45)34-15-5-7-19-41(34)46-42;43-26-27-10-8-13-29(22-27)30-23-31(38-17-9-16-37(44-38)28-11-2-1-3-12-28)25-32(24-30)45-39-18-6-4-14-33(39)35-20-21-36-34-15-5-7-19-40(34)46-42(36)41(35)45/h1-30H;2*1-25H
InChIKeyJUKZYCWVZHGDDO-UHFFFAOYSA-N
MW1870.30 g/mol
LogP34.99
Rot. Bonds13
About 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile
3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile (PubChem CID 159027276) has the molecular formula C132H80N10S2 and a molecular weight of 1870.30 g/mol. Its IUPAC name is 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile |
|---|---|
| PubChem CID | 159027276 |
| Molecular Formula | C132H80N10S2 |
| Molecular Weight | 1870.30 g/mol |
| Exact Mass | 1868.60 |
| IUPAC Name | 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile |
| SMILES | N#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1.N#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4cc5sc6ccccc6c5cc43)c2)c1.N#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)c1 |
| InChI | InChI=1S/C48H30N4.2C42H25N3S/c49-31-32-12-10-15-34(26-32)35-27-36(44-20-11-19-43(50-44)33-13-2-1-3-14-33)29-38(28-35)52-47-23-9-6-18-41(47)42-30-37(24-25-48(42)52)51-45-21-7-4-16-39(45)40-17-5-8-22-46(40)51;43-26-27-10-8-13-29(20-27)30-21-31(38-17-9-16-37(44-38)28-11-2-1-3-12-28)23-32(22-30)45-39-18-6-4-14-33(39)35-25-42-36(24-40(35)45)34-15-5-7-19-41(34)46-42;43-26-27-10-8-13-29(22-27)30-23-31(38-17-9-16-37(44-38)28-11-2-1-3-12-28)25-32(24-30)45-39-18-6-4-14-33(39)35-20-21-36-34-15-5-7-19-40(34)46-42(36)41(35)45/h1-30H;2*1-25H |
| InChIKey | JUKZYCWVZHGDDO-UHFFFAOYSA-N |
| XLogP | 34.99 |
| TPSA | 129.76 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 144 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1870.30 |
| LogP ≤ 5 | 34.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile?
The IUPAC name of 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile (CID 159027276) is 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile is N#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c1.N#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4cc5sc6ccccc6c5cc43)c2)c1.N#Cc1cccc(-c2cc(-c3cccc(-c4ccccc4)n3)cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)c2)c1.
What is the InChIKey of 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile?
The InChIKey is JUKZYCWVZHGDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4.2C42H25N3S/c49-31-32-12-10-15-34(26-32)35-27-36(44-20-11-19-43(50-44)33-13-2-1-3-14-33)29-38(28-35)52-47-23-9-6-18-41(47)42-30-37(24-25-48(42)52)51-45-21-7-4-16-39(45)40-17-5-8-22-46(40)51;43-26-27-10-8-13-29(20-27)30-21-31(38-17-9-16-37(44-38)28-11-2-1-3-12-28)23-32(22-30)45-39-18-6-4-14-33(39)35-25-42-36(24-40(35)45)34-15-5-7-19-41(34)46-42;43-26-27-10-8-13-29(22-27)30-23-31(38-17-9-16-37(44-38)28-11-2-1-3-12-28)25-32(24-30)45-39-18-6-4-14-33(39)35-20-21-36-34-15-5-7-19-40(34)46-42(36)41(35)45/h1-30H;2*1-25H.
What are the key properties of 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile?
3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile has a molecular weight of 1870.30 g/mol, XLogP of 34.99, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile;3-[3-(3-carbazol-9-ylcarbazol-9-yl)-5-(6-phenyl-2-pyridinyl)phenyl]benzonitrile is sourced from PubChem (CID 159027276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159027276 — identifiers, structure, computed properties (public domain)
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