4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C46H38N6 — CID 174078976

About 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 174078976) has the molecular formula C46H38N6 and a molecular weight of 674.85 g/mol. Its IUPAC name is 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 174078976
• Molecular Formula: C46H38N6
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.32
• IUPAC Name: 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@@H]1CC2C[C@H](C)CC(c3ccc4c(c3)c3ccc(-c5nc(-c6ccccc6)nc(-c6ccc(C#N)cc6)n5)cc3n4-c3ccc(C#N)cc3)(C2)C1
• InChI: InChI=1S/C46H38N6/c1-29-20-33-21-30(2)25-46(24-29,26-33)37-15-19-41-40(23-37)39-18-14-36(22-42(39)52(41)38-16-10-32(28-48)11-17-38)45-50-43(34-6-4-3-5-7-34)49-44(51-45)35-12-8-31(27-47)9-13-35/h3-19,22-23,29-30,33H,20-21,24-26H2,1-2H3/t29-,30+,33?,46?
• InChIKey: WXZQRTWKBFVDKZ-ITFYKILRSA-N
• XLogP: 10.82
• TPSA: 91.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 174078976) is 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is C[C@@H]1CC2C[C@H](C)CC(c3ccc4c(c3)c3ccc(-c5nc(-c6ccccc6)nc(-c6ccc(C#N)cc6)n5)cc3n4-c3ccc(C#N)cc3)(C2)C1.

What is the InChIKey of 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is WXZQRTWKBFVDKZ-ITFYKILRSA-N. The full InChI is InChI=1S/C46H38N6/c1-29-20-33-21-30(2)25-46(24-29,26-33)37-15-19-41-40(23-37)39-18-14-36(22-42(39)52(41)38-16-10-32(28-48)11-17-38)45-50-43(34-6-4-3-5-7-34)49-44(51-45)35-12-8-31(27-47)9-13-35/h3-19,22-23,29-30,33H,20-21,24-26H2,1-2H3/t29-,30+,33?,46?.

What are the key properties of 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?

4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 674.85 g/mol, XLogP of 10.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[9-(4-cyanophenyl)-6-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]carbazol-2-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 174078976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).