3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile

C74H44N8 — CID 145186377

About 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile

3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile (PubChem CID 145186377) has the molecular formula C74H44N8 and a molecular weight of 1045.22 g/mol. Its IUPAC name is 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile
• PubChem CID: 145186377
• Molecular Formula: C74H44N8
• Molecular Weight: 1045.22 g/mol
• Exact Mass: 1044.37
• IUPAC Name: 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile
• SMILES: N#CC1=CC(c2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)=C1
• InChI: InChI=1S/C74H44N8/c75-45-46-43-49(44-46)66-67(74-77-72(47-23-3-1-4-24-47)76-73(78-74)48-25-5-2-6-26-48)69(80-60-37-17-9-29-52(60)53-30-10-18-38-61(53)80)71(82-64-41-21-13-33-56(64)57-34-14-22-42-65(57)82)70(81-62-39-19-11-31-54(62)55-32-12-20-40-63(55)81)68(66)79-58-35-15-7-27-50(58)51-28-8-16-36-59(51)79/h1-44H
• InChIKey: TZAKUWYKHVIFGO-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 82.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.22
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile?

The IUPAC name of 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile (CID 145186377) is 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile.

What is the SMILES notation for 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile?

The canonical SMILES for 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile is N#CC1=CC(c2c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)=C1.

What is the InChIKey of 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile?

The InChIKey is TZAKUWYKHVIFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H44N8/c75-45-46-43-49(44-46)66-67(74-77-72(47-23-3-1-4-24-47)76-73(78-74)48-25-5-2-6-26-48)69(80-60-37-17-9-29-52(60)53-30-10-18-38-61(53)80)71(82-64-41-21-13-33-56(64)57-34-14-22-42-65(57)82)70(81-62-39-19-11-31-54(62)55-32-12-20-40-63(55)81)68(66)79-58-35-15-7-27-50(58)51-28-8-16-36-59(51)79/h1-44H.

What are the key properties of 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile?

3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile has a molecular weight of 1045.22 g/mol, XLogP of 18.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3,4,5-tetra(carbazol-9-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclobuta-1,3-diene-1-carbonitrile is sourced from PubChem (CID 145186377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).