9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile
C69H41N9 — CID 155022535
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile
SMILESC=Cc1c(/C=C\C)c2cc(C#N)ccc2n1-c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc1n2-c1ccc(-c2ccc(-c3cc(-c4ccc(C#N)cc4)nc(-c4ccc(C#N)cc4)n3)cc2)cc1
InChIInChI=1S/C69H41N9/c1-3-7-55-57-34-45(41-72)14-30-65(57)77(63(55)4-2)53-28-32-67-59(36-53)60-37-54(78-64-9-6-5-8-56(64)58-35-46(42-73)15-31-66(58)78)29-33-68(60)76(67)52-26-24-48(25-27-52)47-20-22-50(23-21-47)62-38-61(49-16-10-43(39-70)11-17-49)74-69(75-62)51-18-12-44(40-71)13-19-51/h3-38H,2H2,1H3/b7-3-
InChIKeyBFKXXVDJYNPYTL-CLTKARDFSA-N
MW996.15 g/mol
LogP16.45
Rot. Bonds9
About 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile
9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile (PubChem CID 155022535) has the molecular formula C69H41N9 and a molecular weight of 996.15 g/mol. Its IUPAC name is 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile.
Molecular Properties
| Compound Name | 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile |
|---|---|
| PubChem CID | 155022535 |
| Molecular Formula | C69H41N9 |
| Molecular Weight | 996.15 g/mol |
| Exact Mass | 995.35 |
| IUPAC Name | 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile |
| SMILES | C=Cc1c(/C=C\C)c2cc(C#N)ccc2n1-c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc1n2-c1ccc(-c2ccc(-c3cc(-c4ccc(C#N)cc4)nc(-c4ccc(C#N)cc4)n3)cc2)cc1 |
| InChI | InChI=1S/C69H41N9/c1-3-7-55-57-34-45(41-72)14-30-65(57)77(63(55)4-2)53-28-32-67-59(36-53)60-37-54(78-64-9-6-5-8-56(64)58-35-46(42-73)15-31-66(58)78)29-33-68(60)76(67)52-26-24-48(25-27-52)47-20-22-50(23-21-47)62-38-61(49-16-10-43(39-70)11-17-49)74-69(75-62)51-18-12-44(40-71)13-19-51/h3-38H,2H2,1H3/b7-3- |
| InChIKey | BFKXXVDJYNPYTL-CLTKARDFSA-N |
| XLogP | 16.45 |
| TPSA | 135.73 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 78 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 996.15 |
| LogP ≤ 5 | 16.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile (CID 155022535) is 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile is C=Cc1c(/C=C\C)c2cc(C#N)ccc2n1-c1ccc2c(c1)c1cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc1n2-c1ccc(-c2ccc(-c3cc(-c4ccc(C#N)cc4)nc(-c4ccc(C#N)cc4)n3)cc2)cc1.
What is the InChIKey of 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile?
The InChIKey is BFKXXVDJYNPYTL-CLTKARDFSA-N. The full InChI is InChI=1S/C69H41N9/c1-3-7-55-57-34-45(41-72)14-30-65(57)77(63(55)4-2)53-28-32-67-59(36-53)60-37-54(78-64-9-6-5-8-56(64)58-35-46(42-73)15-31-66(58)78)29-33-68(60)76(67)52-26-24-48(25-27-52)47-20-22-50(23-21-47)62-38-61(49-16-10-43(39-70)11-17-49)74-69(75-62)51-18-12-44(40-71)13-19-51/h3-38H,2H2,1H3/b7-3-.
What are the key properties of 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile?
9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile has a molecular weight of 996.15 g/mol, XLogP of 16.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-6-[5-cyano-2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]carbazol-3-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 155022535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155022535 — identifiers, structure, computed properties (public domain)
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