About 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile
9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile (PubChem CID 20781591) has the molecular formula C50H27N7
and a molecular weight of 725.81 g/mol. Its IUPAC name is 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile.
Molecular Properties
| Compound Name | 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile |
|---|
| PubChem CID | 20781591 |
|---|
| Molecular Formula | C50H27N7 |
|---|
| Molecular Weight | 725.81 g/mol |
|---|
| Exact Mass | 725.23 |
|---|
| IUPAC Name | 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile |
|---|
| SMILES | [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc(N(c2ccc(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)cc2)c2ccc3ccccc3c2)cc1 |
|---|
| InChI | InChI=1S/C50H27N7/c1-53-36-10-23-49-45(28-36)46-29-37(54-2)11-24-50(46)57(49)41-19-15-39(16-20-41)55(42-12-9-34-5-3-4-6-35(34)27-42)38-13-17-40(18-14-38)56-47-21-7-32(30-51)25-43(47)44-26-33(31-52)8-22-48(44)56/h3-29H |
|---|
| InChIKey | KTGKIRSSFQWDKX-UHFFFAOYSA-N |
|---|
| XLogP | 13.35 |
|---|
| TPSA | 69.40 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 57 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 725.81 |
| LogP ≤ 5 | 13.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile 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 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile (CID 20781591) is 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1ccc(N(c2ccc(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)cc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile?
The InChIKey is KTGKIRSSFQWDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N7/c1-53-36-10-23-49-45(28-36)46-29-37(54-2)11-24-50(46)57(49)41-19-15-39(16-20-41)55(42-12-9-34-5-3-4-6-35(34)27-42)38-13-17-40(18-14-38)56-47-21-7-32(30-51)25-43(47)44-26-33(31-52)8-22-48(44)56/h3-29H.
What are the key properties of 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile?
9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile has a molecular weight of 725.81 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(3,6-diisocyanocarbazol-9-yl)-N-naphthalen-2-ylanilino]phenyl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 20781591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).