1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole

C57H36N4 — CID 162496980

About 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole (PubChem CID 162496980) has the molecular formula C57H36N4 and a molecular weight of 784.99 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole
• PubChem CID: 162496980
• Molecular Formula: C57H36N4
• Molecular Weight: 784.99 g/mol
• Exact Mass: 784.34
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3ccccc3c3ccccc3c2cc1-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C57H36N4/c1-3-17-37(18-4-1)55-58-56(38-19-5-2-6-20-38)60-57(59-55)42-24-16-22-40(34-42)39-21-15-23-41(33-39)49-35-50-45-27-9-7-25-43(45)44-26-8-10-28-46(44)51(50)36-54(49)61-52-31-13-11-29-47(52)48-30-12-14-32-53(48)61/h1-36H/i11D,12D,13D,14D,29D,30D,31D,32D
• InChIKey: SMWDCSAUHPXUBE-XWCLVCJJSA-N
• XLogP: 14.76
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.99
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole (CID 162496980) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3ccccc3c3ccccc3c2cc1-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole?

The InChIKey is SMWDCSAUHPXUBE-XWCLVCJJSA-N. The full InChI is InChI=1S/C57H36N4/c1-3-17-37(18-4-1)55-58-56(38-19-5-2-6-20-38)60-57(59-55)42-24-16-22-40(34-42)39-21-15-23-41(33-39)49-35-50-45-27-9-7-25-43(45)44-26-8-10-28-46(44)51(50)36-54(49)61-52-31-13-11-29-47(52)48-30-12-14-32-53(48)61/h1-36H/i11D,12D,13D,14D,29D,30D,31D,32D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole has a molecular weight of 784.99 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole is sourced from PubChem (CID 162496980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).