1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole

C47H30N4 — CID 171420234

About 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole

1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 171420234) has the molecular formula C47H30N4 and a molecular weight of 666.88 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• PubChem CID: 171420234
• Molecular Formula: C47H30N4
• Molecular Weight: 666.88 g/mol
• Exact Mass: 666.35
• IUPAC Name: 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C47H30N4/c1-3-11-31(12-4-1)35-24-28-44-42(30-35)41-17-9-10-18-43(41)51(44)38-25-21-34(22-26-38)46-48-45(33-14-5-2-6-15-33)49-47(50-46)37-23-27-40-36(29-37)20-19-32-13-7-8-16-39(32)40/h1-30H/i1D,3D,4D,9D,10D,11D,12D,17D,18D,21D,22D,24D,25D,26D,28D,30D
• InChIKey: MTYNBNKTSNCXQG-SGPARBTPSA-N
• XLogP: 11.94
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.88
LogP ≤ 5	11.94
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 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 171420234) is 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The InChIKey is MTYNBNKTSNCXQG-SGPARBTPSA-N. The full InChI is InChI=1S/C47H30N4/c1-3-11-31(12-4-1)35-24-28-44-42(30-35)41-17-9-10-18-43(41)51(44)38-25-21-34(22-26-38)46-48-45(33-14-5-2-6-15-33)49-47(50-46)37-23-27-40-36(29-37)20-19-32-13-7-8-16-39(32)40/h1-30H/i1D,3D,4D,9D,10D,11D,12D,17D,18D,21D,22D,24D,25D,26D,28D,30D.

What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 666.88 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)-9-[2,3,5,6-tetradeuterio-4-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 171420234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).